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CHEMBRIDGE-ZINC00472882

 MMsINC code: MMs00627752
Type: Neutral
Formula: C15H19N5O2
SMILES:   O(c1ccc(cc1)C=O)c1nc(nc(n1)NC)NC(C)(C)C
InChI:   InChI=1/C15H19N5O2/c1-15(2,3)20-13-17-12(16-4)18-14(19-13)22-11-7-5-10(9-21)6-8-11/h5-9H,1-4H3,(H2,16,17,18,19,20)

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Potential Energy
Epot(MMFF94)=-4.71603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.35 g/mol  logS: -4.61879  SlogP: 2.7285  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0767203  Sterimol/B1: 2.29563  Sterimol/B2: 2.80133  Sterimol/B3: 4.92509
  Sterimol/B4: 6.84951  Sterimol/L: 16.2231 
 
 Surface and Volume Properties
  Accessible surface: 549.066  Positive charged surface: 391.823  Negative charged surface: 157.244  Volume: 291.75
  Hydrophobic surface: 348.378  Hydrophilic surface: 200.688
 
 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.