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CHEMBLOCK-ZINC01432092

 MMsINC code: MMs00524231
Type: Neutral
Formula: C15H16N6O3
SMILES:   O=C(NCCc1[nH]c2c(n1)cccc2)C(n1ncc([N+](=O)[O-])c1)C
InChI:   InChI=1/C15H16N6O3/c1-10(20-9-11(8-17-20)21(23)24)15(22)16-7-6-14-18-12-4-2-3-5-13(12)19-14/h2-5,8-10H,6-7H2,1H3,(H,16,22)(H,18,19)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=58.6418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.332 g/mol  logS: -3.08583  SlogP: 1.68297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488906  Sterimol/B1: 2.20986  Sterimol/B2: 3.70786  Sterimol/B3: 4.17035
  Sterimol/B4: 6.67129  Sterimol/L: 18.8598 
 
 Surface and Volume Properties
  Accessible surface: 589.11  Positive charged surface: 348.332  Negative charged surface: 240.777  Volume: 294.375
  Hydrophobic surface: 378.115  Hydrophilic surface: 210.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.