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NCID-ZINC05202761

 MMsINC code: MMs02448291
Type: Ionized
Formula: C11H15N6O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(N(N)C)c2nc1
InChI:   InChI=1/C11H15N6O4/c1-16(12)9-6-10(14-3-13-9)17(4-15-6)11-8(20)7(19)5(2-18)21-11/h3-5,7-8,11,18-19H,2,12H2,1H3/q-1/t5-,7+,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.279 g/mol  logS: -1.08971  SlogP: -1.7186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814519  Sterimol/B1: 3.61561  Sterimol/B2: 3.87873  Sterimol/B3: 4.48851
  Sterimol/B4: 4.85351  Sterimol/L: 15.2293 
 
 Surface and Volume Properties
  Accessible surface: 494.511  Positive charged surface: 371.912  Negative charged surface: 122.599  Volume: 248.75
  Hydrophobic surface: 254.288  Hydrophilic surface: 240.223
 
 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: 0  Oprea's lead like rule: 1
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MMs02448290
NCID-ZINC05202761