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NCID-ZINC01645679

 MMsINC code: MMs02286475
Type: Ionized
Formula: C14H17N4O2-
SMILES:   O=C([O-])c1ccc(cc1)\C=N\N(C)C=1NCCCCN=1
InChI:   InChI=1/C14H18N4O2/c1-18(14-15-8-2-3-9-16-14)17-10-11-4-6-12(7-5-11)13(19)20/h4-7,10H,2-3,8-9H2,1H3,(H,15,16)(H,19,20)/p-1/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.316 g/mol  logS: -2.38248  SlogP: 0.0552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638542  Sterimol/B1: 1.969  Sterimol/B2: 2.72538  Sterimol/B3: 4.16056
  Sterimol/B4: 6.976  Sterimol/L: 16.5458 
 
 Surface and Volume Properties
  Accessible surface: 525.66  Positive charged surface: 364.671  Negative charged surface: 160.989  Volume: 266
  Hydrophobic surface: 393.753  Hydrophilic surface: 131.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs02286474
NCID-ZINC01645679