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CHEMSTAR-ZINC04068067

 MMsINC code: MMs01098910
Type: Neutral
Formula: C10H13N5O2
SMILES:   O=C1n2nc(nc2NC(C)=C1CC)NC(=O)C
InChI:   InChI=1/C10H13N5O2/c1-4-7-5(2)11-10-13-9(12-6(3)16)14-15(10)8(7)17/h4H2,1-3H3,(H2,11,12,13,14,16)

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Potential Energy
Epot(MMFF94)=35.6946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.247 g/mol  logS: -2.73383  SlogP: 0.9862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029557  Sterimol/B1: 2.20114  Sterimol/B2: 2.89997  Sterimol/B3: 3.55558
  Sterimol/B4: 5.56486  Sterimol/L: 14.6745 
 
 Surface and Volume Properties
  Accessible surface: 449.712  Positive charged surface: 280.036  Negative charged surface: 169.676  Volume: 211.75
  Hydrophobic surface: 242.475  Hydrophilic surface: 207.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.