MMsINC Database Search


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MMsINC code: MMs02463431

Type: Neutral
Formula: C₁₈H₁₇ClN₄O

SMILES:

Clc1ccc(N\N=C/2\C(=NN(C\2=O)c2ccccc2)CCC)cc1

InChI:

InChI=1/C18H17ClN4O/c1-2-6-16-17(21-20-14-11-9-13(19)10-12-14)18(24)23(22-16)15-7-4-3-5-8-15/h3-5,7-12,20H,2,6H2,1H3/b21-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.114 kcal/mol

Physical Properties
Molecular Weight: 340.814 g/mol	logS: -5.57377	SlogP: 4.3108	Reactive groups: 0

Topological Properties
Globularity: 0.00798126	Sterimol/B1: 2.12737	Sterimol/B2: 2.37464	Sterimol/B3: 2.38418
Sterimol/B4: 11.1032	Sterimol/L: 18.0732

Surface and Volume Properties
Accessible surface: 609.834	Positive charged surface: 328.723	Negative charged surface: 281.111	Volume: 322.875
Hydrophobic surface: 524.047	Hydrophilic surface: 85.787

Pharmacophoric Properties
Hydrogen bond donors: 1	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.