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NCID-ZINC04983387

 MMsINC code: MMs02423740
Type: Neutral
Formula: C12H17N5O3
SMILES:   OC1C(O)C(n2c3ncnc(NC)c3nc2)CC1CO
InChI:   InChI=1/C12H17N5O3/c1-13-11-8-12(15-4-14-11)17(5-16-8)7-2-6(3-18)9(19)10(7)20/h4-7,9-10,18-20H,2-3H2,1H3,(H,13,14,15)/t6-,7+,9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.3 g/mol  logS: -1.29299  SlogP: -0.7614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768862  Sterimol/B1: 2.95317  Sterimol/B2: 3.91161  Sterimol/B3: 4.05622
  Sterimol/B4: 4.3693  Sterimol/L: 16.0726 
 
 Surface and Volume Properties
  Accessible surface: 496.044  Positive charged surface: 422.818  Negative charged surface: 73.2254  Volume: 251.25
  Hydrophobic surface: 275.963  Hydrophilic surface: 220.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.