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PUBCHEM-ZINC01680059

 MMsINC code: MMs02818569
Type: Neutral
Formula: C10H13N5O4
SMILES:   O1C(C(O)C(O)C1CO)c1[nH]nc2c1ncnc2N
InChI:   InChI=1/C10H13N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)(H2,11,12,13)/t3-,7-,8+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=82.4901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.245 g/mol  logS: -0.38174  SlogP: -1.8154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718399  Sterimol/B1: 2.15537  Sterimol/B2: 2.98464  Sterimol/B3: 4.44656
  Sterimol/B4: 5.6446  Sterimol/L: 13.7946 
 
 Surface and Volume Properties
  Accessible surface: 457.56  Positive charged surface: 343.669  Negative charged surface: 113.891  Volume: 221.25
  Hydrophobic surface: 117.066  Hydrophilic surface: 340.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.