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NCID-ZINC05542003

 MMsINC code: MMs02472342
Type: Neutral
Formula: C10H14N6O
SMILES:   O=C(Nc1ncnc2[nH]cnc12)C(N)C(C)C
InChI:   InChI=1/C10H14N6O/c1-5(2)6(11)10(17)16-9-7-8(13-3-12-7)14-4-15-9/h3-6H,11H2,1-2H3,(H2,12,13,14,15,16,17)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.263 g/mol  logS: -2.4074  SlogP: 0.2747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714798  Sterimol/B1: 2.41826  Sterimol/B2: 4.25878  Sterimol/B3: 4.835
  Sterimol/B4: 4.96281  Sterimol/L: 13.3312 
 
 Surface and Volume Properties
  Accessible surface: 439.914  Positive charged surface: 335.982  Negative charged surface: 103.933  Volume: 216.875
  Hydrophobic surface: 208.581  Hydrophilic surface: 231.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02472343
NCID-ZINC05542003