MMsINC Database Search


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MMsINC code: MMs02818397

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

OCc1n2C=CC=Nc2nc1-c1ccccc1

InChI:

InChI=1/C13H11N3O/c17-9-11-12(10-5-2-1-3-6-10)15-13-14-7-4-8-16(11)13/h1-8,17H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2312 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -3.38222	SlogP: 2.4954	Reactive groups: 0

Topological Properties
Globularity: 0.0366412	Sterimol/B1: 2.62363	Sterimol/B2: 2.91992	Sterimol/B3: 3.53108
Sterimol/B4: 5.33446	Sterimol/L: 13.7303

Surface and Volume Properties
Accessible surface: 432.095	Positive charged surface: 264.485	Negative charged surface: 167.61	Volume: 216.5
Hydrophobic surface: 300.02	Hydrophilic surface: 132.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.