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PUBCHEM-ZINC04095656

 MMsINC code: MMs03089479
Type: Neutral
Formula: C12H15N5O3
SMILES:   OC1C(NCc2c3c([nH]c2)N=C(NC3=O)N)C=CC1O
InChI:   InChI=1/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/t6-,7-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=19.0045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.284 g/mol  logS: -0.88322  SlogP: -1.2795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737031  Sterimol/B1: 2.44519  Sterimol/B2: 2.97309  Sterimol/B3: 3.83673
  Sterimol/B4: 6.71872  Sterimol/L: 14.3914 
 
 Surface and Volume Properties
  Accessible surface: 488.768  Positive charged surface: 338.333  Negative charged surface: 150.435  Volume: 242.625
  Hydrophobic surface: 150.977  Hydrophilic surface: 337.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03089480
PUBCHEM-ZINC04095656