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NCID-ZINC01650543

 MMsINC code: MMs02290209
Type: Neutral
Formula: C6H10N6O2
SMILES:   O=C1NC2NC3NC(=O)NC3NC2N1
InChI:   InChI=1/C6H10N6O2/c13-5-9-1-2(10-5)8-4-3(7-1)11-6(14)12-4/h1-4,7-8H,(H2,9,10,13)(H2,11,12,14)/t1-,2+,3+,4-

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Potential Energy
Epot(MMFF94)=-10.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.186 g/mol  logS: 0.87856  SlogP: -2.8908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304323  Sterimol/B1: 2.68303  Sterimol/B2: 2.7259  Sterimol/B3: 4.33829
  Sterimol/B4: 4.48714  Sterimol/L: 9.88716 
 
 Surface and Volume Properties
  Accessible surface: 349.685  Positive charged surface: 255.826  Negative charged surface: 93.8595  Volume: 157.25
  Hydrophobic surface: 78.72  Hydrophilic surface: 270.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.