MMsINC Database Search


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MMsINC code: MMs00075733

Type: Neutral
Formula: C₁₄H₁₇ClN₅+

SMILES:

Clc1c(cccc1NC(=[NH2+])Nc1nc(cc(n1)C)C)C

InChI:

InChI=1/C14H16ClN5/c1-8-5-4-6-11(12(8)15)19-13(16)20-14-17-9(2)7-10(3)18-14/h4-7H,1-3H3,(H3,16,17,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-53.403 kcal/mol

Physical Properties
Molecular Weight: 290.778 g/mol	logS: -4.45456	SlogP: 1.69436	Reactive groups: 0

Topological Properties
Globularity: 0.0330116	Sterimol/B1: 2.81265	Sterimol/B2: 3.34655	Sterimol/B3: 3.39852
Sterimol/B4: 6.76238	Sterimol/L: 15.0671

Surface and Volume Properties
Accessible surface: 525.24	Positive charged surface: 342.389	Negative charged surface: 182.85	Volume: 278.125
Hydrophobic surface: 412.271	Hydrophilic surface: 112.969

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

MMs00075734
ASINEX-ZINC00104802