MMsINC Database Search


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MMsINC code: MMs02102553

Type: Neutral
Formula: C₁₆H₁₁N₃

SMILES:

[nH]1c2c(cc1-c1ccncc1)ccc1c2nccc1

InChI:

InChI=1/C16H11N3/c1-2-12-3-4-13-10-14(11-5-8-17-9-6-11)19-16(13)15(12)18-7-1/h1-10,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1844 kcal/mol

Physical Properties
Molecular Weight: 245.285 g/mol	logS: -3.40036	SlogP: 3.7781	Reactive groups: 0

Topological Properties
Globularity: 4.15327e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.1041	Sterimol/B3: 3.44518
Sterimol/B4: 6.08619	Sterimol/L: 14.6676

Surface and Volume Properties
Accessible surface: 463.919	Positive charged surface: 288.44	Negative charged surface: 164.351	Volume: 238.625
Hydrophobic surface: 407.897	Hydrophilic surface: 56.022

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.