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NCID-ZINC04963442

 MMsINC code: MMs02420080
Type: Neutral
Formula: C12H17N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=CN(CC)C(=N)c2nc1
InChI:   InChI=1/C12H17N5O4/c1-2-16-4-15-11-7(10(16)13)14-5-17(11)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12-13,18-20H,2-3H2,1H3/b13-10+/t6-,8+,9-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.299 g/mol  logS: -1.03671  SlogP: -1.08923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917088  Sterimol/B1: 2.80591  Sterimol/B2: 3.17299  Sterimol/B3: 4.852
  Sterimol/B4: 5.10382  Sterimol/L: 15.0425 
 
 Surface and Volume Properties
  Accessible surface: 513.416  Positive charged surface: 384.675  Negative charged surface: 128.741  Volume: 260.75
  Hydrophobic surface: 245.252  Hydrophilic surface: 268.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs02420081
NCID-ZINC04963442