MMsINC Database Search


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MMsINC code: MMs02103476

Type: Neutral
Formula: C₁₄H₁₀Cl₂N₃+

SMILES:

Clc1cc(cc(Cl)c1)C(=[NH2+])Nc1cc(ccc1)C#N

InChI:

InChI=1/C14H9Cl2N3/c15-11-5-10(6-12(16)7-11)14(18)19-13-3-1-2-9(4-13)8-17/h1-7H,(H2,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1713 kcal/mol

Physical Properties
Molecular Weight: 291.161 g/mol	logS: -5.35075	SlogP: 2.48288	Reactive groups: 0

Topological Properties
Globularity: 0.102566	Sterimol/B1: 2.31582	Sterimol/B2: 3.24904	Sterimol/B3: 5.4856
Sterimol/B4: 5.9853	Sterimol/L: 14.5765

Surface and Volume Properties
Accessible surface: 510.131	Positive charged surface: 217.664	Negative charged surface: 292.467	Volume: 258.5
Hydrophobic surface: 365.689	Hydrophilic surface: 144.442

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs02103477
KEYORGANICS-ZINC01396581