MMsINC Database Search


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MMsINC code: MMs01388800

Type: Neutral
Formula: C₁₄H₁₉ClN₃+

SMILES:

Clc1ccccc1Cn1nc(C)c(C[NH2+]C)c1C

InChI:

InChI=1/C14H18ClN3/c1-10-13(8-16-3)11(2)18(17-10)9-12-6-4-5-7-14(12)15/h4-7,16H,8-9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0031 kcal/mol

Physical Properties
Molecular Weight: 264.78 g/mol	logS: -2.56001	SlogP: 2.42764	Reactive groups: 0

Topological Properties
Globularity: 0.115293	Sterimol/B1: 2.42763	Sterimol/B2: 3.81071	Sterimol/B3: 3.93481
Sterimol/B4: 6.83116	Sterimol/L: 13.7866

Surface and Volume Properties
Accessible surface: 500.366	Positive charged surface: 335.488	Negative charged surface: 164.878	Volume: 269.25
Hydrophobic surface: 423.779	Hydrophilic surface: 76.587

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

MMs01388801
ENAMINE-ZINC03349684