MMsINC Database Search


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MMsINC code: MMs02287635

Type: Neutral
Formula: C₂₁H₁₃N₃

SMILES:

[nH]1c2C=3N(C=CC4=C5C(=NC=34)C=CC=C5)C=Cc2c2c1cccc2

InChI:

InChI=1/C21H13N3/c1-3-7-17-13(5-1)15-9-11-24-12-10-16-14-6-2-4-8-18(14)23-20(16)21(24)19(15)22-17/h1-12,22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.687 kcal/mol

Physical Properties
Molecular Weight: 307.356 g/mol	logS: -5.41289	SlogP: 4.5273	Reactive groups: 0

Topological Properties
Globularity: 1.10965e-07	Sterimol/B1: 2.09801	Sterimol/B2: 2.09808	Sterimol/B3: 3.85998
Sterimol/B4: 6.6204	Sterimol/L: 16.4072

Surface and Volume Properties
Accessible surface: 533.468	Positive charged surface: 271.202	Negative charged surface: 250.885	Volume: 296.375
Hydrophobic surface: 507.575	Hydrophilic surface: 25.893

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.