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PUBCHEM-ZINC05848750

 MMsINC code: MMs03415407
Type: Neutral
Formula: C9H13ClN4O2
SMILES:   ClC=1C(=O)NC(=O)NC=1CN1CCCC1N
InChI:   InChI=1/C9H13ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h6H,1-4,11H2,(H2,12,13,15,16)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-4.31317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.682 g/mol  logS: -1.56504  SlogP: -0.2343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185765  Sterimol/B1: 2.11113  Sterimol/B2: 4.12126  Sterimol/B3: 4.82338
  Sterimol/B4: 5.46666  Sterimol/L: 11.5912 
 
 Surface and Volume Properties
  Accessible surface: 415.82  Positive charged surface: 257.479  Negative charged surface: 158.342  Volume: 207.375
  Hydrophobic surface: 213.836  Hydrophilic surface: 201.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.