MMsINC Database Search


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MMsINC code: MMs00759497

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

o1c2c(ncnc2Nc2ccc(OC)cc2)c2c1cccc2

InChI:

InChI=1/C17H13N3O2/c1-21-12-8-6-11(7-9-12)20-17-16-15(18-10-19-17)13-4-2-3-5-14(13)22-16/h2-10H,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5278 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -5.53051	SlogP: 4.1282	Reactive groups: 0

Topological Properties
Globularity: 0.0163045	Sterimol/B1: 2.53192	Sterimol/B2: 3.23413	Sterimol/B3: 3.89483
Sterimol/B4: 5.08599	Sterimol/L: 17.8034

Surface and Volume Properties
Accessible surface: 528.989	Positive charged surface: 350.668	Negative charged surface: 171.786	Volume: 271.5
Hydrophobic surface: 427.967	Hydrophilic surface: 101.022

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.