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PUBCHEM-ZINC05974261

 MMsINC code: MMs03469918
Type: Neutral
Formula: C17H18N8
SMILES:   [nH]1c2cc(ccc2nc1CC1N=C2CC(C=CC2=N1)=C(N)N)C(N)=N
InChI:   InChI=1/C17H18N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-5,15H,6-7,20-21H2,(H3,18,19)(H,22,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.387 g/mol  logS: -3.56234  SlogP: 0.70004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388848  Sterimol/B1: 2.49654  Sterimol/B2: 3.01565  Sterimol/B3: 3.98131
  Sterimol/B4: 5.89707  Sterimol/L: 19.4338 
 
 Surface and Volume Properties
  Accessible surface: 589.951  Positive charged surface: 391.034  Negative charged surface: 198.917  Volume: 311.5
  Hydrophobic surface: 272.867  Hydrophilic surface: 317.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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


MMs03469919
PUBCHEM-ZINC05974261