MMsINC Database Search


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MMsINC code: MMs00612918

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

Oc1ccc2c(cccc2)c1\C=N\c1cc2nc(n(c2cc1)C)C

InChI:

InChI=1/C20H17N3O/c1-13-22-18-11-15(8-9-19(18)23(13)2)21-12-17-16-6-4-3-5-14(16)7-10-20(17)24/h3-12,24H,1-2H3/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5434 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -5.13155	SlogP: 4.85032	Reactive groups: 0

Topological Properties
Globularity: 0.0258944	Sterimol/B1: 2.41604	Sterimol/B2: 4.04687	Sterimol/B3: 4.07951
Sterimol/B4: 5.85055	Sterimol/L: 17.5138

Surface and Volume Properties
Accessible surface: 580.443	Positive charged surface: 351.377	Negative charged surface: 218.328	Volume: 311.25
Hydrophobic surface: 505.086	Hydrophilic surface: 75.357

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.