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PUBCHEM-ZINC06080314

 MMsINC code: MMs03533034
Type: Ionized
Formula: C14H15N4O4-
SMILES:   OC1=CC(=O)C(C=C1NNc1ncccc1)CC(N)C(=O)[O-]
InChI:   InChI=1/C14H16N4O4/c15-9(14(21)22)5-8-6-10(12(20)7-11(8)19)17-18-13-3-1-2-4-16-13/h1-4,6-9,17,20H,5,15H2,(H,16,18)(H,21,22)/p-1/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=66.3313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.298 g/mol  logS: -0.88754  SlogP: -1.0099  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0393654  Sterimol/B1: 3.17627  Sterimol/B2: 3.39971  Sterimol/B3: 3.75963
  Sterimol/B4: 7.21683  Sterimol/L: 15.662 
 
 Surface and Volume Properties
  Accessible surface: 529.888  Positive charged surface: 313.733  Negative charged surface: 216.155  Volume: 271.75
  Hydrophobic surface: 277.52  Hydrophilic surface: 252.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03533032
PUBCHEM-ZINC06080314