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MMsINC code: MMs02227649

Type: Neutral
Formula: C₁₀H₁₄ClN₄+

SMILES:

Clc1cc2CN(CCNc2cc1)C(=[NH2+])N

InChI:

InChI=1/C10H13ClN4/c11-8-1-2-9-7(5-8)6-15(10(12)13)4-3-14-9/h1-2,5,14H,3-4,6H2,(H3,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.9273 kcal/mol

Physical Properties
Molecular Weight: 225.703 g/mol	logS: -2.22819	SlogP: -0.0923	Reactive groups: 0

Topological Properties
Globularity: 0.168932	Sterimol/B1: 2.64256	Sterimol/B2: 3.53977	Sterimol/B3: 4.02719
Sterimol/B4: 5.67072	Sterimol/L: 11.2699

Surface and Volume Properties
Accessible surface: 417.474	Positive charged surface: 283.613	Negative charged surface: 133.862	Volume: 211.625
Hydrophobic surface: 269.73	Hydrophilic surface: 147.744

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

MMs02227650
NCID-ZINC01566290