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NCID-ZINC04714908

 MMsINC code: MMs02395846
Type: Neutral
Formula: C10H15ClN8O
SMILES:   ClCCN(N=Nc1[nH]c2N=C(NC(=O)c2n1)N)C(C)C
InChI:   InChI=1/C10H15ClN8O/c1-5(2)19(4-3-11)18-17-10-13-6-7(15-10)14-9(12)16-8(6)20/h5H,3-4H2,1-2H3,(H4,12,13,14,15,16,20)/b18-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.738 g/mol  logS: -3.07031  SlogP: 1.0472  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0510635  Sterimol/B1: 2.24533  Sterimol/B2: 2.94818  Sterimol/B3: 4.9256
  Sterimol/B4: 6.93529  Sterimol/L: 15.9081 
 
 Surface and Volume Properties
  Accessible surface: 526.924  Positive charged surface: 315.248  Negative charged surface: 211.676  Volume: 257.75
  Hydrophobic surface: 192.186  Hydrophilic surface: 334.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.