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PUBCHEM-ZINC05973825

 MMsINC code: MMs03469383
Type: Neutral
Formula: C10H11N5O3
SMILES:   O=C1N=C(Nc2n(cc(c12)C#N)COCCO)N
InChI:   InChI=1/C10H11N5O3/c11-3-6-4-15(5-18-2-1-16)8-7(6)9(17)14-10(12)13-8/h4,16H,1-2,5H2,(H3,12,13,14,17)

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Potential Energy
Epot(MMFF94)=23.4156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.23 g/mol  logS: -0.78368  SlogP: -0.527016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217712  Sterimol/B1: 2.43542  Sterimol/B2: 2.88661  Sterimol/B3: 5.14809
  Sterimol/B4: 6.01948  Sterimol/L: 13.4768 
 
 Surface and Volume Properties
  Accessible surface: 463.516  Positive charged surface: 307.834  Negative charged surface: 155.682  Volume: 217.125
  Hydrophobic surface: 154.94  Hydrophilic surface: 308.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.