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MAYBRIDGE-ZINC03129112

 MMsINC code: MMs02161079
Type: Neutral
Formula: C12H15N5O3
SMILES:   O(C(=O)CNC(=O)C=1N=Nc2n(nc(c2)C)C=1C)CC
InChI:   InChI=1/C12H15N5O3/c1-4-20-10(18)6-13-12(19)11-8(3)17-9(14-15-11)5-7(2)16-17/h5H,4,6H2,1-3H3,(H,13,19)

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Potential Energy
Epot(MMFF94)=57.0621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.284 g/mol  logS: -2.10959  SlogP: 1.15662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0522677  Sterimol/B1: 2.97938  Sterimol/B2: 3.15946  Sterimol/B3: 4.27828
  Sterimol/B4: 4.67421  Sterimol/L: 17.9955 
 
 Surface and Volume Properties
  Accessible surface: 535.004  Positive charged surface: 314.897  Negative charged surface: 220.107  Volume: 250.75
  Hydrophobic surface: 403.594  Hydrophilic surface: 131.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.