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CHEMBLOCK-ZINC01422558

 MMsINC code: MMs00519163
Type: Neutral
Formula: C7H11N3O2
SMILES:   O=[N+]([O-])C(CC)Cn1ccnc1
InChI:   InChI=1/C7H11N3O2/c1-2-7(10(11)12)5-9-4-3-8-6-9/h3-4,6-7H,2,5H2,1H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=10.3493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.184 g/mol  logS: -1.1728  SlogP: 1.2048  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144557  Sterimol/B1: 2.94041  Sterimol/B2: 3.27038  Sterimol/B3: 3.8606
  Sterimol/B4: 4.34892  Sterimol/L: 11.5187 
 
 Surface and Volume Properties
  Accessible surface: 355.114  Positive charged surface: 229.336  Negative charged surface: 125.778  Volume: 159.75
  Hydrophobic surface: 234.997  Hydrophilic surface: 120.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.