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NCID-ZINC05499572

 MMsINC code: MMs02468460
Type: Neutral
Formula: C12H19N3O3
SMILES:   O(C(CNCC)c1cc([N+](=O)[O-])c(N)cc1)CC
InChI:   InChI=1/C12H19N3O3/c1-3-14-8-12(18-4-2)9-5-6-10(13)11(7-9)15(16)17/h5-7,12,14H,3-4,8,13H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.302 g/mol  logS: -2.43355  SlogP: 1.9596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121303  Sterimol/B1: 2.50494  Sterimol/B2: 3.64841  Sterimol/B3: 4.18612
  Sterimol/B4: 7.38887  Sterimol/L: 13.9881 
 
 Surface and Volume Properties
  Accessible surface: 511.548  Positive charged surface: 337.781  Negative charged surface: 173.767  Volume: 248.125
  Hydrophobic surface: 326.771  Hydrophilic surface: 184.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02468461
NCID-ZINC05499572