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NCID-ZINC05045541

 MMsINC code: MMs02431136
Type: Ionized
Formula: C10H10Cl2N5O3-
SMILES:   Clc1nc(N)c2ncn(c2n1)C1OC(CCl)C(O)C1[O-]
InChI:   InChI=1/C10H10Cl2N5O3/c11-1-3-5(18)6(19)9(20-3)17-2-14-4-7(13)15-10(12)16-8(4)17/h2-3,5-6,9,18H,1H2,(H2,13,15,16)/q-1/t3-,5+,6+,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.128 g/mol  logS: -3.33805  SlogP: 0.4536  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0727667  Sterimol/B1: 3.05478  Sterimol/B2: 3.83068  Sterimol/B3: 3.8809
  Sterimol/B4: 6.9118  Sterimol/L: 13.2682 
 
 Surface and Volume Properties
  Accessible surface: 482.648  Positive charged surface: 241.396  Negative charged surface: 241.252  Volume: 244.125
  Hydrophobic surface: 210.511  Hydrophilic surface: 272.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 1  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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MMs02431135
NCID-ZINC05045541