MMsINC Database Search


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MMsINC code: MMs02119018

Type: Neutral
Formula: C₁₄H₁₃ClN₄

SMILES:

Clc1nnc(NCCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C14H13ClN4/c15-13-5-6-14(19-18-13)16-8-7-10-9-17-12-4-2-1-3-11(10)12/h1-6,9,17H,7-8H2,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7564 kcal/mol

Physical Properties
Molecular Weight: 272.739 g/mol	logS: -3.3921	SlogP: 3.26587	Reactive groups: 0

Topological Properties
Globularity: 0.0935206	Sterimol/B1: 2.44344	Sterimol/B2: 2.80186	Sterimol/B3: 4.37725
Sterimol/B4: 6.61859	Sterimol/L: 16.0537

Surface and Volume Properties
Accessible surface: 503.259	Positive charged surface: 245.882	Negative charged surface: 252.658	Volume: 254.75
Hydrophobic surface: 369.997	Hydrophilic surface: 133.262

Pharmacophoric Properties
Hydrogen bond donors: 2	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.