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NCID-ZINC05049472

 MMsINC code: MMs02433237
Type: Neutral
Formula: C13H18N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(\N=C/N(C)C)c2nc1
InChI:   InChI=1/C13H18N6O4/c1-18(2)5-17-11-8-12(15-4-14-11)19(6-16-8)13-10(22)9(21)7(3-20)23-13/h4-7,9-10,13,20-22H,3H2,1-2H3/b17-5-/t7-,9+,10+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.325 g/mol  logS: -1.32895  SlogP: -1.2453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540686  Sterimol/B1: 2.11336  Sterimol/B2: 3.87735  Sterimol/B3: 4.63082
  Sterimol/B4: 4.91575  Sterimol/L: 15.6092 
 
 Surface and Volume Properties
  Accessible surface: 532.541  Positive charged surface: 436.066  Negative charged surface: 96.475  Volume: 282.625
  Hydrophobic surface: 293.559  Hydrophilic surface: 238.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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


MMs02433238
NCID-ZINC05049472