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NCID-ZINC01591785

 MMsINC code: MMs02246358
Type: Neutral
Formula: C13H18N4O2
SMILES:   OC(=O)C(\N=C\c1ccccc1)CCCNC(N)=N
InChI:   InChI=1/C13H18N4O2/c14-13(15)16-8-4-7-11(12(18)19)17-9-10-5-2-1-3-6-10/h1-3,5-6,9,11H,4,7-8H2,(H,18,19)(H4,14,15,16)/b17-9+/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=8.23349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.313 g/mol  logS: -2.20568  SlogP: 0.82197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994223  Sterimol/B1: 3.17798  Sterimol/B2: 3.90015  Sterimol/B3: 3.90737
  Sterimol/B4: 8.6038  Sterimol/L: 14.2951 
 
 Surface and Volume Properties
  Accessible surface: 534.312  Positive charged surface: 350.043  Negative charged surface: 184.269  Volume: 256.5
  Hydrophobic surface: 290.788  Hydrophilic surface: 243.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.