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IBS-ZINC05389395

 MMsINC code: MMs01945262
Type: Neutral
Formula: C16H20N4O5
SMILES:   OC(=O)C1(C2N(CCN(C2)C)c2c(C1)cc([N+](=O)[O-])cc2)C(=O)NC
InChI:   InChI=1/C16H20N4O5/c1-17-14(21)16(15(22)23)8-10-7-11(20(24)25)3-4-12(10)19-6-5-18(2)9-13(16)19/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,17,21)(H,22,23)/t13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.359 g/mol  logS: -2.13257  SlogP: 0.08827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16205  Sterimol/B1: 2.3915  Sterimol/B2: 2.54368  Sterimol/B3: 6.24819
  Sterimol/B4: 8.87585  Sterimol/L: 14.2489 
 
 Surface and Volume Properties
  Accessible surface: 540.54  Positive charged surface: 362.088  Negative charged surface: 178.452  Volume: 305.375
  Hydrophobic surface: 354.507  Hydrophilic surface: 186.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.