MMsINC Database Search


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MMsINC code: MMs02269193

Type: Neutral
Formula: C₁₅H₂₂ClN₄+

SMILES:

Clc1cc2nncc(NCCC[NH+](CC)CC)c2cc1

InChI:

InChI=1/C15H21ClN4/c1-3-20(4-2)9-5-8-17-15-11-18-19-14-10-12(16)6-7-13(14)15/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5019 kcal/mol

Physical Properties
Molecular Weight: 293.822 g/mol	logS: -3.22668	SlogP: 2.0099	Reactive groups: 0

Topological Properties
Globularity: 0.0519932	Sterimol/B1: 2.02649	Sterimol/B2: 3.4677	Sterimol/B3: 5.52758
Sterimol/B4: 5.72594	Sterimol/L: 18.0854

Surface and Volume Properties
Accessible surface: 562.316	Positive charged surface: 349.29	Negative charged surface: 207.211	Volume: 295.5
Hydrophobic surface: 434.434	Hydrophilic surface: 127.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02269194
NCID-ZINC01621246