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CHEMSTAR-ZINC03869839

 MMsINC code: MMs01085811
Type: Neutral
Formula: C10H13N5O4
SMILES:   O1C(CO)C(O)CC1n1c2N=C(NC(=O)c2nc1)N
InChI:   InChI=1/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5-,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.245 g/mol  logS: -1.06997  SlogP: -1.6911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837566  Sterimol/B1: 2.32745  Sterimol/B2: 3.7209  Sterimol/B3: 3.76615
  Sterimol/B4: 5.95295  Sterimol/L: 13.5136 
 
 Surface and Volume Properties
  Accessible surface: 464.733  Positive charged surface: 342.104  Negative charged surface: 122.629  Volume: 223
  Hydrophobic surface: 178.618  Hydrophilic surface: 286.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.