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OAKWOOD-ZINC04244898

 MMsINC code: MMs02549583
Type: Neutral
Formula: C10H13N3O2
SMILES:   O=[N+]([O-])c1cc(N2CCNCC2)ccc1
InChI:   InChI=1/C10H13N3O2/c14-13(15)10-3-1-2-9(8-10)12-6-4-11-5-7-12/h1-3,8,11H,4-7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.163 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: 0.0500108  Sterimol/B1: 2.49246  Sterimol/B2: 2.77168  Sterimol/B3: 3.28199
  Sterimol/B4: 6.31125  Sterimol/L: 12.6574 
 
 Surface and Volume Properties
  Accessible surface: 401.883  Positive charged surface: 252.831  Negative charged surface: 149.052  Volume: 192.875
  Hydrophobic surface: 273.512  Hydrophilic surface: 128.371
 
 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


MMs02549584
OAKWOOD-ZINC04244898