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NCID-ZINC05385997

 MMsINC code: MMs02457536
Type: Neutral
Formula: C10H13ClN4O2
SMILES:   Clc1[nH]c2c(n1)N(CCC)C(=O)N(CC)C2=O
InChI:   InChI=1/C10H13ClN4O2/c1-3-5-15-7-6(12-9(11)13-7)8(16)14(4-2)10(15)17/h3-5H2,1-2H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-23.4843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.693 g/mol  logS: -2.98654  SlogP: 1.8752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079988  Sterimol/B1: 2.43653  Sterimol/B2: 2.71054  Sterimol/B3: 3.01789
  Sterimol/B4: 8.54139  Sterimol/L: 11.9953 
 
 Surface and Volume Properties
  Accessible surface: 450.159  Positive charged surface: 263.403  Negative charged surface: 186.756  Volume: 223
  Hydrophobic surface: 286.836  Hydrophilic surface: 163.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.