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ASINEX-ZINC03904424

 MMsINC code: MMs00294224
Type: Neutral
Formula: C15H20N4O3
SMILES:   O=C1N(c2cc(NC3CCCCC3)c([N+](=O)[O-])cc2N1C)C
InChI:   InChI=1/C15H20N4O3/c1-17-13-8-11(16-10-6-4-3-5-7-10)12(19(21)22)9-14(13)18(2)15(17)20/h8-10,16H,3-7H2,1-2H3

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Potential Energy
Epot(MMFF94)=74.7828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.35 g/mol  logS: -3.4524  SlogP: 3.3454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627518  Sterimol/B1: 2.22593  Sterimol/B2: 3.08527  Sterimol/B3: 3.97699
  Sterimol/B4: 9.28154  Sterimol/L: 14.7473 
 
 Surface and Volume Properties
  Accessible surface: 528.145  Positive charged surface: 371.689  Negative charged surface: 156.456  Volume: 282.875
  Hydrophobic surface: 406.149  Hydrophilic surface: 121.996
 
 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: no related molecules available.