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SIAL-ZINC04566305

 MMsINC code: MMs03923346
Type: Neutral
Formula: C7H9ClN4O2
SMILES:   ClC1NC2=C(N1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C7H9ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h6,9-10H,1-2H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=16.7555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.628 g/mol  logS: -0.50587  SlogP: -0.1856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052175  Sterimol/B1: 2.05174  Sterimol/B2: 2.50211  Sterimol/B3: 3.38874
  Sterimol/B4: 6.98241  Sterimol/L: 11.1635 
 
 Surface and Volume Properties
  Accessible surface: 378.965  Positive charged surface: 256.241  Negative charged surface: 122.725  Volume: 174.75
  Hydrophobic surface: 176.84  Hydrophilic surface: 202.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.