MMsINC Database Search


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MMsINC code: MMs03107822

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

O1c2cc(ccc2OC1)-c1cncnc1Nc1ccccc1

InChI:

InChI=1/C17H13N3O2/c1-2-4-13(5-3-1)20-17-14(9-18-10-19-17)12-6-7-15-16(8-12)22-11-21-15/h1-10H,11H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5836 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -4.6008	SlogP: 3.6159	Reactive groups: 0

Topological Properties
Globularity: 0.0614246	Sterimol/B1: 2.70712	Sterimol/B2: 3.13978	Sterimol/B3: 3.86743
Sterimol/B4: 7.30691	Sterimol/L: 15.6194

Surface and Volume Properties
Accessible surface: 514.877	Positive charged surface: 333.546	Negative charged surface: 178.343	Volume: 272.625
Hydrophobic surface: 399.119	Hydrophilic surface: 115.758

Pharmacophoric Properties
Hydrogen bond donors: 1	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.