MMsINC Database Search


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MMsINC code: MMs00314860

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O=C1N(CC)C(=Nc2c1cccc2)\C=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H17N3O/c1-2-23-19(22-18-10-6-4-8-16(18)20(23)24)12-11-14-13-21-17-9-5-3-7-15(14)17/h3-13,21H,2H2,1H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8798 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -4.97629	SlogP: 4.387	Reactive groups: 0

Topological Properties
Globularity: 0.0149728	Sterimol/B1: 2.06604	Sterimol/B2: 2.53869	Sterimol/B3: 3.45447
Sterimol/B4: 9.11606	Sterimol/L: 16.6261

Surface and Volume Properties
Accessible surface: 578.404	Positive charged surface: 317.669	Negative charged surface: 254.673	Volume: 310.625
Hydrophobic surface: 466.406	Hydrophilic surface: 111.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.