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PUBCHEM-ZINC05114004

 MMsINC code: MMs03202070
Type: Neutral
Formula: C10H14N6O4
SMILES:   O1C(C(O)C(O)C1CO)c1[nH]nc2c1nc(nc2N)N
InChI:   InChI=1/C10H14N6O4/c11-9-5-3(13-10(12)14-9)4(15-16-5)8-7(19)6(18)2(1-17)20-8/h2,6-8,17-19H,1H2,(H,15,16)(H4,11,12,13,14)/t2-,6-,7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=64.1882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.26 g/mol  logS: -0.70436  SlogP: -2.2332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604342  Sterimol/B1: 2.99373  Sterimol/B2: 3.26276  Sterimol/B3: 3.47649
  Sterimol/B4: 5.40842  Sterimol/L: 13.8157 
 
 Surface and Volume Properties
  Accessible surface: 478.344  Positive charged surface: 363.396  Negative charged surface: 114.949  Volume: 233.5
  Hydrophobic surface: 95.5008  Hydrophilic surface: 382.8432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules: no related molecules available.