MMsINC Database Search


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MMsINC code: MMs03805399

Type: Neutral
Formula: C₁₅H₁₁N₃

SMILES:

[nH]1nc(c2Cc3c(-c12)cccc3)-c1ccncc1

InChI:

InChI=1/C15H11N3/c1-2-4-12-11(3-1)9-13-14(17-18-15(12)13)10-5-7-16-8-6-10/h1-8H,9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5145 kcal/mol

Physical Properties
Molecular Weight: 233.274 g/mol	logS: -3.51057	SlogP: 3.04287	Reactive groups: 0

Topological Properties
Globularity: 0.0234915	Sterimol/B1: 2.40246	Sterimol/B2: 2.91875	Sterimol/B3: 3.08118
Sterimol/B4: 5.64164	Sterimol/L: 14.3871

Surface and Volume Properties
Accessible surface: 447.545	Positive charged surface: 287.688	Negative charged surface: 159.857	Volume: 228.375
Hydrophobic surface: 362.349	Hydrophilic surface: 85.196

Pharmacophoric Properties
Hydrogen bond donors: 2	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.