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IBS-ZINC04772777

 MMsINC code: MMs01892490
Type: Neutral
Formula: C17H31N6O3P
SMILES:   P(=O)(N(CC)CC)(N(CC)CC)\C(=N/Nc1ccc([N+](=O)[O-])cc1)\N(C)C
InChI:   InChI=1/C17H31N6O3P/c1-7-21(8-2)27(26,22(9-3)10-4)17(20(5)6)19-18-15-11-13-16(14-12-15)23(24)25/h11-14,18H,7-10H2,1-6H3/b19-17+

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Potential Energy
Epot(MMFF94)=183.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.448 g/mol  logS: -2.48553  SlogP: 2.6458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179529  Sterimol/B1: 2.18073  Sterimol/B2: 2.30142  Sterimol/B3: 6.72431
  Sterimol/B4: 8.38006  Sterimol/L: 17.5369 
 
 Surface and Volume Properties
  Accessible surface: 633.237  Positive charged surface: 407.992  Negative charged surface: 225.245  Volume: 378
  Hydrophobic surface: 461.78  Hydrophilic surface: 171.457
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.