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PUBCHEM-ZINC06909053

 MMsINC code: MMs03899540
Type: Neutral
Formula: C14H13N5O3
SMILES:   O=C1N(C)C(=Nc2ncn(c12)CC(O)=O)Nc1ccccc1
InChI:   InChI=1/C14H13N5O3/c1-18-13(22)11-12(15-8-19(11)7-10(20)21)17-14(18)16-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,16,17)(H,20,21)

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Potential Energy
Epot(MMFF94)=20.3041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.29 g/mol  logS: -2.70879  SlogP: 1.4193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489404  Sterimol/B1: 2.00442  Sterimol/B2: 2.34156  Sterimol/B3: 4.11499
  Sterimol/B4: 7.73139  Sterimol/L: 15.566 
 
 Surface and Volume Properties
  Accessible surface: 509.161  Positive charged surface: 334.278  Negative charged surface: 174.883  Volume: 262.75
  Hydrophobic surface: 337.476  Hydrophilic surface: 171.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03899541
PUBCHEM-ZINC06909053