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PUBCHEM-ZINC05963232

 MMsINC code: MMs03463585
Type: Neutral
Formula: C10H13N5O2
SMILES:   OC(=O)C(NC1=NC=NC2=NC=NC12)C(C)C
InChI:   InChI=1/C10H13N5O2/c1-5(2)6(10(16)17)15-9-7-8(12-3-11-7)13-4-14-9/h3-7H,1-2H3,(H,16,17)(H,11,12,13,14,15)/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=56.1879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.247 g/mol  logS: -2.12095  SlogP: -0.0654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188191  Sterimol/B1: 2.13312  Sterimol/B2: 3.48706  Sterimol/B3: 4.7038
  Sterimol/B4: 6.19048  Sterimol/L: 12.3042 
 
 Surface and Volume Properties
  Accessible surface: 428.724  Positive charged surface: 302.252  Negative charged surface: 126.472  Volume: 212.5
  Hydrophobic surface: 171.896  Hydrophilic surface: 256.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03463586
PUBCHEM-ZINC05963232