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IBS-ZINC05119589

 MMsINC code: MMs01923453
Type: Neutral
Formula: C10H12N4O2S
SMILES:   s1nc2c(n1)ccc(NCCCC)c2[N+](=O)[O-]
InChI:   InChI=1/C10H12N4O2S/c1-2-3-6-11-8-5-4-7-9(13-17-12-7)10(8)14(15)16/h4-5,11H,2-3,6H2,1H3

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Potential Energy
Epot(MMFF94)=67.8315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.298 g/mol  logS: -3.52552  SlogP: 2.8115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266395  Sterimol/B1: 2.85776  Sterimol/B2: 2.8714  Sterimol/B3: 4.60426
  Sterimol/B4: 4.60561  Sterimol/L: 15.4448 
 
 Surface and Volume Properties
  Accessible surface: 454.463  Positive charged surface: 275.41  Negative charged surface: 179.053  Volume: 218.875
  Hydrophobic surface: 229.239  Hydrophilic surface: 225.224
 
 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: no related molecules available.