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PUBCHEM-ZINC05890390

 MMsINC code: MMs03431381
Type: Neutral
Formula: C10H13N5O3
SMILES:   O1C(C(O)C(O)C1C)c1[nH]nc2c1ncnc2N
InChI:   InChI=1/C10H13N5O3/c1-3-7(16)8(17)9(18-3)5-4-6(15-14-5)10(11)13-2-12-4/h2-3,7-9,16-17H,1H3,(H,14,15)(H2,11,12,13)/t3-,7-,8+,9+/m1/s1

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Potential Energy
Epot(MMFF94)=78.7406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.246 g/mol  logS: -0.91149  SlogP: -0.7878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761432  Sterimol/B1: 2.39642  Sterimol/B2: 2.56061  Sterimol/B3: 4.40131
  Sterimol/B4: 5.68322  Sterimol/L: 13.9361 
 
 Surface and Volume Properties
  Accessible surface: 449.14  Positive charged surface: 332.557  Negative charged surface: 116.583  Volume: 214.5
  Hydrophobic surface: 131.96  Hydrophilic surface: 317.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.