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ENAMINE-ZINC03184038

 MMsINC code: MMs01298738
Type: Neutral
Formula: C10H14N6O2
SMILES:   O=C1N(C)C(=O)N(c2ncc(nc12)NCCN)C
InChI:   InChI=1/C10H14N6O2/c1-15-8-7(9(17)16(2)10(15)18)14-6(5-13-8)12-4-3-11/h5H,3-4,11H2,1-2H3,(H,12,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.262 g/mol  logS: 0.5271  SlogP: -0.511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152431  Sterimol/B1: 1.99639  Sterimol/B2: 2.43772  Sterimol/B3: 2.51558
  Sterimol/B4: 7.14856  Sterimol/L: 15.0112 
 
 Surface and Volume Properties
  Accessible surface: 462.164  Positive charged surface: 379.978  Negative charged surface: 82.1855  Volume: 226.375
  Hydrophobic surface: 250.929  Hydrophilic surface: 211.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01298739
ENAMINE-ZINC03184038