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PUBCHEM-ZINC03617661

 MMsINC code: MMs03023556
Type: Neutral
Formula: C10H13N5O2
SMILES:   O(CC)Cn1cc(c2c1ncnc2N)C(=O)N
InChI:   InChI=1/C10H13N5O2/c1-2-17-5-15-3-6(9(12)16)7-8(11)13-4-14-10(7)15/h3-4H,2,5H2,1H3,(H2,12,16)(H2,11,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.5025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.247 g/mol  logS: -2.16832  SlogP: 0.3728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022107  Sterimol/B1: 2.46776  Sterimol/B2: 2.53818  Sterimol/B3: 4.86143
  Sterimol/B4: 6.19618  Sterimol/L: 13.9462 
 
 Surface and Volume Properties
  Accessible surface: 460.894  Positive charged surface: 337.575  Negative charged surface: 116.951  Volume: 213.125
  Hydrophobic surface: 194.765  Hydrophilic surface: 266.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.