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NCID-ZINC01635678

MMsINC code: MMs02279379

Type: Ionized
Formula: C15H17N6O6-
SMILES:   O1C(C2OC(OC2C1n1c2ncnc(N)c2nc1)(C)C)C(=O)NCC(=O)[O-]
InChI:   InChI=1/C15H18N6O6/c1-15(2)26-8-9(13(24)17-3-6(22)23)25-14(10(8)27-15)21-5-20-7-11(16)18-4-19-12(7)21/h4-5,8-10,14H,3H2,1-2H3,(H,17,24)(H,22,23)(H2,16,18,19)/p-1/t8-,9+,10-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=66.1637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.337 g/mol  logS: -3.14366  SlogP: -2.2124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110745  Sterimol/B1: 2.14384  Sterimol/B2: 2.89419  Sterimol/B3: 5.24131
  Sterimol/B4: 8.31405  Sterimol/L: 17.7453 
 
 Surface and Volume Properties
  Accessible surface: 597.037  Positive charged surface: 397.997  Negative charged surface: 199.04  Volume: 316.5
  Hydrophobic surface: 247.15  Hydrophilic surface: 349.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 2  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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MMs02279378
NCID-ZINC01635678