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PUBCHEM-ZINC06492731

 MMsINC code: MMs03765876
Type: Neutral
Formula: C16H19N5O3
SMILES:   O=C(N\N=C(/C)\c1ccc([N+](=O)[O-])cc1)c1n[nH]c(c1)C(C)(C)C
InChI:   InChI=1/C16H19N5O3/c1-10(11-5-7-12(8-6-11)21(23)24)17-20-15(22)13-9-14(19-18-13)16(2,3)4/h5-9H,1-4H3,(H,18,19)(H,20,22)/b17-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.36 g/mol  logS: -4.1422  SlogP: 2.7694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437827  Sterimol/B1: 2.39537  Sterimol/B2: 3.49  Sterimol/B3: 3.68398
  Sterimol/B4: 9.17552  Sterimol/L: 15.2992 
 
 Surface and Volume Properties
  Accessible surface: 583.447  Positive charged surface: 318.386  Negative charged surface: 265.062  Volume: 307
  Hydrophobic surface: 344.331  Hydrophilic surface: 239.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.