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IBS-ZINC05155603

 MMsINC code: MMs01924901
Type: Neutral
Formula: C10H16N6O3
SMILES:   O1CCCC1CNc1nc(nc(N)c1[N+](=O)[O-])NC
InChI:   InChI=1/C10H16N6O3/c1-12-10-14-8(11)7(16(17)18)9(15-10)13-5-6-3-2-4-19-6/h6H,2-5H2,1H3,(H4,11,12,13,14,15)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=23.8621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.277 g/mol  logS: -2.31105  SlogP: 0.5996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376569  Sterimol/B1: 2.5576  Sterimol/B2: 3.08086  Sterimol/B3: 3.28989
  Sterimol/B4: 7.82078  Sterimol/L: 14.0191 
 
 Surface and Volume Properties
  Accessible surface: 503.104  Positive charged surface: 380.119  Negative charged surface: 122.985  Volume: 238.125
  Hydrophobic surface: 285.104  Hydrophilic surface: 218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.