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MMsINC code: MMs01583200

Type: Neutral
Formula: C₁₆H₁₈ClN₅O

SMILES:

Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)NN=C1CCN(CC1)C

InChI:

InChI=1/C16H18ClN5O/c1-22-8-6-13(7-9-22)18-21-16(23)15-10-14(19-20-15)11-2-4-12(17)5-3-11/h2-5,10H,6-9H2,1H3,(H,19,20)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2229 kcal/mol

Physical Properties
Molecular Weight: 331.807 g/mol	logS: -3.59805	SlogP: 2.5415	Reactive groups: 0

Topological Properties
Globularity: 0.0186912	Sterimol/B1: 2.54648	Sterimol/B2: 2.65101	Sterimol/B3: 4.15435
Sterimol/B4: 5.40604	Sterimol/L: 20.7011

Surface and Volume Properties
Accessible surface: 596.993	Positive charged surface: 356.495	Negative charged surface: 240.497	Volume: 307.125
Hydrophobic surface: 468.575	Hydrophilic surface: 128.418

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01583201
ENAMINE-ZINC05072033