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APOLLO-ZINC00132823

 MMsINC code: MMs00043367
Type: Neutral
Formula: C7H11N3O2
SMILES:   O=[N+]([O-])c1nc(n(c1)C(C)C)C
InChI:   InChI=1/C7H11N3O2/c1-5(2)9-4-7(10(11)12)8-6(9)3/h4-5H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.184 g/mol  logS: -1.63131  SlogP: 1.77612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211367  Sterimol/B1: 2.18045  Sterimol/B2: 3.62132  Sterimol/B3: 3.62755
  Sterimol/B4: 6.6853  Sterimol/L: 10.7447 
 
 Surface and Volume Properties
  Accessible surface: 363.755  Positive charged surface: 191.242  Negative charged surface: 172.513  Volume: 161.125
  Hydrophobic surface: 195.741  Hydrophilic surface: 168.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.