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CHEMBRIDGE-ZINC04818397

 MMsINC code: MMs00790767
Type: Neutral
Formula: C12H17N3O3
SMILES:   O=C(NCCN(C)C)c1cc(C)c([N+](=O)[O-])cc1
InChI:   InChI=1/C12H17N3O3/c1-9-8-10(4-5-11(9)15(17)18)12(16)13-6-7-14(2)3/h4-5,8H,6-7H2,1-3H3,(H,13,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.286 g/mol  logS: -2.3796  SlogP: 1.19462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246005  Sterimol/B1: 2.49589  Sterimol/B2: 2.79692  Sterimol/B3: 3.31126
  Sterimol/B4: 5.61633  Sterimol/L: 16.2722 
 
 Surface and Volume Properties
  Accessible surface: 493.228  Positive charged surface: 322.463  Negative charged surface: 170.765  Volume: 241
  Hydrophobic surface: 372.501  Hydrophilic surface: 120.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00790768
CHEMBRIDGE-ZINC04818397