MMsINC Database Search


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MMsINC code: MMs01904982

Type: Tautomer
Formula: C₁₅H₁₇N₅

SMILES:

n1ccccc1N1CCN(\N=C\c2ccncc2)CC1

InChI:

InChI=1/C15H17N5/c1-2-6-17-15(3-1)19-9-11-20(12-10-19)18-13-14-4-7-16-8-5-14/h1-8,13H,9-12H2/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.719 kcal/mol

Physical Properties
Molecular Weight: 267.336 g/mol	logS: -0.9242	SlogP: 1.6327	Reactive groups: 0

Topological Properties
Globularity: 0.0504056	Sterimol/B1: 2.68197	Sterimol/B2: 3.66545	Sterimol/B3: 4.4557
Sterimol/B4: 4.70126	Sterimol/L: 16.6956

Surface and Volume Properties
Accessible surface: 526.667	Positive charged surface: 410.291	Negative charged surface: 116.376	Volume: 269.375
Hydrophobic surface: 466.096	Hydrophilic surface: 60.571

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01904981
IBS-ZINC04888910