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PUBCHEM-ZINC05932728

 MMsINC code: MMs03450649
Type: Neutral
Formula: C10H13N5O3
SMILES:   OC(Cn1cc(c2c1ncnc2N)C(=O)N)CO
InChI:   InChI=1/C10H13N5O3/c11-8-7-6(9(12)18)2-15(1-5(17)3-16)10(7)14-4-13-8/h2,4-5,16-17H,1,3H2,(H2,12,18)(H2,11,13,14)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=30.1411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.246 g/mol  logS: -1.58789  SlogP: -1.268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556355  Sterimol/B1: 2.80511  Sterimol/B2: 3.31293  Sterimol/B3: 3.54999
  Sterimol/B4: 6.97419  Sterimol/L: 12.9745 
 
 Surface and Volume Properties
  Accessible surface: 444.004  Positive charged surface: 326.562  Negative charged surface: 112.231  Volume: 219.625
  Hydrophobic surface: 139.412  Hydrophilic surface: 304.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.