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ACROSORGANICS-ZINC03860568

 MMsINC code: MMs00015470
Type: Neutral
Formula: C10H13N3O2
SMILES:   O=[N+]([O-])c1ccc(N2CCNCC2)cc1
InChI:   InChI=1/C10H13N3O2/c14-13(15)10-3-1-9(2-4-10)12-7-5-11-6-8-12/h1-4,11H,5-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.233 g/mol  logS: -2.0183  SlogP: 1.0044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434009  Sterimol/B1: 2.41566  Sterimol/B2: 2.44934  Sterimol/B3: 3.47076
  Sterimol/B4: 4.80204  Sterimol/L: 13.0876 
 
 Surface and Volume Properties
  Accessible surface: 400.192  Positive charged surface: 253.151  Negative charged surface: 147.042  Volume: 192
  Hydrophobic surface: 273.42  Hydrophilic surface: 126.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00015471
ACROSORGANICS-ZINC03860568