MMsINC Database Search


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MMsINC code: MMs03763433

Type: Ionized
Formula: C₁₅H₁₉ClN₃O+

SMILES:

Clc1cc2C[NH+](CC(C)=C)C(CN3c2c(NC3=O)c1)C

InChI:

InChI=1/C15H18ClN3O/c1-9(2)6-18-8-11-4-12(16)5-13-14(11)19(7-10(18)3)15(20)17-13/h4-5,10H,1,6-8H2,2-3H3,(H,17,20)/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4286 kcal/mol

Physical Properties
Molecular Weight: 292.79 g/mol	logS: -3.07114	SlogP: 2.3214	Reactive groups: 0

Topological Properties
Globularity: 0.154193	Sterimol/B1: 2.4001	Sterimol/B2: 2.58123	Sterimol/B3: 4.6447
Sterimol/B4: 9.12959	Sterimol/L: 12.2196

Surface and Volume Properties
Accessible surface: 506.245	Positive charged surface: 299.95	Negative charged surface: 206.294	Volume: 281.5
Hydrophobic surface: 373.191	Hydrophilic surface: 133.054

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs03763432
PUBCHEM-ZINC06488689