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CHEMBLOCK-ZINC01429955

 MMsINC code: MMs00523185
Type: Neutral
Formula: C15H16N6O3
SMILES:   O=C(NCc1[nH]c2c(n1)cccc2)CCCn1ncc([N+](=O)[O-])c1
InChI:   InChI=1/C15H16N6O3/c22-15(6-3-7-20-10-11(8-17-20)21(23)24)16-9-14-18-12-4-1-2-5-13(12)19-14/h1-2,4-5,8,10H,3,6-7,9H2,(H,16,22)(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.332 g/mol  logS: -2.78084  SlogP: 2.297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032752  Sterimol/B1: 2.96287  Sterimol/B2: 2.99841  Sterimol/B3: 4.16338
  Sterimol/B4: 4.53071  Sterimol/L: 21.127 
 
 Surface and Volume Properties
  Accessible surface: 606.887  Positive charged surface: 361.167  Negative charged surface: 245.72  Volume: 294
  Hydrophobic surface: 385.903  Hydrophilic surface: 220.984
 
 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.