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PUBCHEM-ZINC06524776

 MMsINC code: MMs03782825
Type: Neutral
Formula: C11H14N4O2
SMILES:   O1C(CO)C(N)CC1n1c2ncncc2cc1
InChI:   InChI=1/C11H14N4O2/c12-8-3-10(17-9(8)5-16)15-2-1-7-4-13-6-14-11(7)15/h1-2,4,6,8-10,16H,3,5,12H2/t8-,9+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=56.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.259 g/mol  logS: -1.57151  SlogP: 0.1339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900143  Sterimol/B1: 2.31618  Sterimol/B2: 2.38819  Sterimol/B3: 3.99656
  Sterimol/B4: 5.92002  Sterimol/L: 12.7733 
 
 Surface and Volume Properties
  Accessible surface: 441.569  Positive charged surface: 332.477  Negative charged surface: 104.079  Volume: 219.5
  Hydrophobic surface: 249.702  Hydrophilic surface: 191.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03782826
PUBCHEM-ZINC06524776