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NCID-ZINC05731848

 MMsINC code: MMs02491146
Type: Neutral
Formula: C10H13N5O4
SMILES:   O1C(C)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1)N
InChI:   InChI=1/C10H13N5O4/c1-3-5(16)6(17)9(19-3)15-2-12-4-7(15)13-10(11)14-8(4)18/h2-3,5-6,9,16-17H,1H3,(H3,11,13,14,18)/t3-,5+,6+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.245 g/mol  logS: -1.19541  SlogP: -1.6927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867028  Sterimol/B1: 2.44912  Sterimol/B2: 3.89499  Sterimol/B3: 4.56164
  Sterimol/B4: 4.7756  Sterimol/L: 13.3134 
 
 Surface and Volume Properties
  Accessible surface: 454.92  Positive charged surface: 328.484  Negative charged surface: 126.436  Volume: 220.75
  Hydrophobic surface: 172.694  Hydrophilic surface: 282.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: no related molecules available.