MMsINC Database Search


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MMsINC code: MMs02365947

Type: Neutral
Formula: C₁₁H₉N₅O

SMILES:

O(c1ccc(N)cc1)c1ncnc2nc[nH]c12

InChI:

InChI=1/C11H9N5O/c12-7-1-3-8(4-2-7)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,12H2,(H,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7312 kcal/mol

Physical Properties
Molecular Weight: 227.227 g/mol	logS: -3.28679	SlogP: 1.7274	Reactive groups: 0

Topological Properties
Globularity: 0.0769202	Sterimol/B1: 2.29899	Sterimol/B2: 3.8385	Sterimol/B3: 4.17289
Sterimol/B4: 4.25465	Sterimol/L: 14.0307

Surface and Volume Properties
Accessible surface: 424.381	Positive charged surface: 298.727	Negative charged surface: 125.655	Volume: 201.75
Hydrophobic surface: 245.695	Hydrophilic surface: 178.686

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.