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NCID-ZINC01723119

 MMsINC code: MMs02347432
Type: Neutral
Formula: C10H12N4O2
SMILES:   o1c2ncnc(N3CCOCC3)c2nc1C
InChI:   InChI=1/C10H12N4O2/c1-7-13-8-9(11-6-12-10(8)16-7)14-2-4-15-5-3-14/h6H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.232 g/mol  logS: -2.20469  SlogP: 0.76282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618746  Sterimol/B1: 2.78108  Sterimol/B2: 2.82589  Sterimol/B3: 3.43352
  Sterimol/B4: 7.14477  Sterimol/L: 12.5565 
 
 Surface and Volume Properties
  Accessible surface: 410.335  Positive charged surface: 328.095  Negative charged surface: 82.24  Volume: 200
  Hydrophobic surface: 271.111  Hydrophilic surface: 139.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.