MMsINC Database Search


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MMsINC code: MMs01095590

Type: Neutral
Formula: C₁₇H₁₃ClN₃+

SMILES:

Clc1ccc(cc1)\C=C(/C#N)\c1[nH+]c2cc(ccc2[nH]1)C

InChI:

InChI=1/C17H12ClN3/c1-11-2-7-15-16(8-11)21-17(20-15)13(10-19)9-12-3-5-14(18)6-4-12/h2-9H,1H3,(H,20,21)/p+1/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1413 kcal/mol

Physical Properties
Molecular Weight: 294.765 g/mol	logS: -5.45446	SlogP: 4.008	Reactive groups: 0

Topological Properties
Globularity: 0.0884739	Sterimol/B1: 3.11244	Sterimol/B2: 4.18788	Sterimol/B3: 4.24584
Sterimol/B4: 8.85049	Sterimol/L: 12.4605

Surface and Volume Properties
Accessible surface: 536.486	Positive charged surface: 280.128	Negative charged surface: 256.358	Volume: 281
Hydrophobic surface: 419.991	Hydrophilic surface: 116.495

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

MMs01095591
CHEMSTAR-ZINC04066932