MMsINC Database Search


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MMsINC code: MMs02230976

Type: Neutral
Formula: C₁₃H₁₇ClN₃+

SMILES:

Clc1ccc(NC(=[NH2+])N(CC=C)CC=C)cc1

InChI:

InChI=1/C13H16ClN3/c1-3-9-17(10-4-2)13(15)16-12-7-5-11(14)6-8-12/h3-8H,1-2,9-10H2,(H2,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-22.1017 kcal/mol

Physical Properties
Molecular Weight: 250.753 g/mol	logS: -3.22532	SlogP: 1.541	Reactive groups: 0

Topological Properties
Globularity: 0.0674602	Sterimol/B1: 2.67803	Sterimol/B2: 3.55225	Sterimol/B3: 4.49778
Sterimol/B4: 5.51689	Sterimol/L: 14.8523

Surface and Volume Properties
Accessible surface: 501.226	Positive charged surface: 276.487	Negative charged surface: 224.739	Volume: 257.75
Hydrophobic surface: 348.084	Hydrophilic surface: 153.142

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs02230977
NCID-ZINC01570704