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PUBCHEM-ZINC06381855

 MMsINC code: MMs03696363
Type: Neutral
Formula: C9H16N6O2
SMILES:   OC(C(O)C)C1Nc2c(nc(nc2N)N)NC1
InChI:   InChI=1/C9H16N6O2/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8/h3-4,6,13,16-17H,2H2,1H3,(H5,10,11,12,14,15)/t3-,4-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=87.3186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.267 g/mol  logS: -0.61765  SlogP: -1.4113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058233  Sterimol/B1: 3.04196  Sterimol/B2: 3.53104  Sterimol/B3: 3.8973
  Sterimol/B4: 5.19109  Sterimol/L: 13.6502 
 
 Surface and Volume Properties
  Accessible surface: 435.467  Positive charged surface: 333.75  Negative charged surface: 101.717  Volume: 213.625
  Hydrophobic surface: 121.627  Hydrophilic surface: 313.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.