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NCID-ZINC05121283

 MMsINC code: MMs02443502
Type: Ionized
Formula: C11H17N6O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1ncc(C(=O)N)c1N=NN(C)C
InChI:   InChI=1/C11H17N6O5/c1-16(2)15-14-10-5(9(12)21)3-13-17(10)11-8(20)7(19)6(4-18)22-11/h3,6-8,11,18-19H,4H2,1-2H3,(H2,12,21)/q-1/b15-14+/t6-,7+,8+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=56.3384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.294 g/mol  logS: 0.24377  SlogP: -1.3125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167058  Sterimol/B1: 2.56246  Sterimol/B2: 3.65454  Sterimol/B3: 5.3024
  Sterimol/B4: 8.61146  Sterimol/L: 12.8229 
 
 Surface and Volume Properties
  Accessible surface: 536.372  Positive charged surface: 392.23  Negative charged surface: 144.142  Volume: 269.5
  Hydrophobic surface: 314.543  Hydrophilic surface: 221.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02443501
NCID-ZINC05121283