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ENAMINE-ZINC06822707

 MMsINC code: MMs01700516
Type: Tautomer
Formula: C15H24N4O3
SMILES:   O=C(N)c1cc([N+](=O)[O-])c(NCCN(C(C)C)C(C)C)cc1
InChI:   InChI=1/C15H24N4O3/c1-10(2)18(11(3)4)8-7-17-13-6-5-12(15(16)20)9-14(13)19(21)22/h5-6,9-11,17H,7-8H2,1-4H3,(H2,16,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.382 g/mol  logS: -3.43042  SlogP: 2.2244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653028  Sterimol/B1: 3.96758  Sterimol/B2: 3.98701  Sterimol/B3: 4.55023
  Sterimol/B4: 5.62827  Sterimol/L: 16.1204 
 
 Surface and Volume Properties
  Accessible surface: 553.157  Positive charged surface: 325.024  Negative charged surface: 228.133  Volume: 298.375
  Hydrophobic surface: 296.545  Hydrophilic surface: 256.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01700515
ENAMINE-ZINC06822707