MMsINC Database Search


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MMsINC code: MMs03572761

Type: Neutral
Formula: C₁₆H₁₅ClN₄

SMILES:

Clc1ccc(cc1)-c1[nH]ncc1CNCc1ncccc1

InChI:

InChI=1/C16H15ClN4/c17-14-6-4-12(5-7-14)16-13(10-20-21-16)9-18-11-15-3-1-2-8-19-15/h1-8,10,18H,9,11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.059 kcal/mol

Physical Properties
Molecular Weight: 298.777 g/mol	logS: -3.35357	SlogP: 3.9477	Reactive groups: 0

Topological Properties
Globularity: 0.0818121	Sterimol/B1: 2.75222	Sterimol/B2: 4.05065	Sterimol/B3: 5.54017
Sterimol/B4: 6.84967	Sterimol/L: 13.7691

Surface and Volume Properties
Accessible surface: 531.101	Positive charged surface: 314.152	Negative charged surface: 216.95	Volume: 284.625
Hydrophobic surface: 442.869	Hydrophilic surface: 88.232

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03572762
PUBCHEM-ZINC06161463