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NCID-ZINC01621543

 MMsINC code: MMs02269437
Type: Neutral
Formula: C16H17N5O4
SMILES:   O=C1N(C)C(=O)N(c2nc([nH]c12)CCCc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C16H17N5O4/c1-19-14-13(15(22)20(2)16(19)23)17-12(18-14)5-3-4-10-6-8-11(9-7-10)21(24)25/h6-9H,3-5H2,1-2H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=19.9147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.343 g/mol  logS: -3.79599  SlogP: 2.13494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720092  Sterimol/B1: 2.0418  Sterimol/B2: 2.90894  Sterimol/B3: 5.14341
  Sterimol/B4: 6.90063  Sterimol/L: 17.9599 
 
 Surface and Volume Properties
  Accessible surface: 592.74  Positive charged surface: 379.745  Negative charged surface: 212.996  Volume: 303.875
  Hydrophobic surface: 392.081  Hydrophilic surface: 200.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.