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NCID-ZINC04896435

 MMsINC code: MMs02413516
Type: Neutral
Formula: C10H10ClN5O3
SMILES:   Clc1nc(N)c2ncn(c2n1)C1OC(C2OC12)CO
InChI:   InChI=1/C10H10ClN5O3/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6-5(19-6)3(1-17)18-9/h2-3,5-6,9,17H,1H2,(H2,12,14,15)/t3-,5-,6-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.675 g/mol  logS: -2.99527  SlogP: -0.1855  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0576842  Sterimol/B1: 2.73984  Sterimol/B2: 2.85501  Sterimol/B3: 3.74532
  Sterimol/B4: 6.35632  Sterimol/L: 13.0865 
 
 Surface and Volume Properties
  Accessible surface: 455.418  Positive charged surface: 265.733  Negative charged surface: 189.685  Volume: 223.875
  Hydrophobic surface: 238.732  Hydrophilic surface: 216.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.