MMsINC Database Search


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MMsINC code: MMs00850314

Type: Neutral
Formula: C₁₆H₁₆ClN₃

SMILES:

Clc1ccccc1CNc1cc2ncn(c2cc1)CC

InChI:

InChI=1/C16H16ClN3/c1-2-20-11-19-15-9-13(7-8-16(15)20)18-10-12-5-3-4-6-14(12)17/h3-9,11,18H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1321 kcal/mol

Physical Properties
Molecular Weight: 285.778 g/mol	logS: -4.32445	SlogP: 4.8545	Reactive groups: 0

Topological Properties
Globularity: 0.0466484	Sterimol/B1: 2.11316	Sterimol/B2: 2.8412	Sterimol/B3: 4.63467
Sterimol/B4: 5.39423	Sterimol/L: 16.7133

Surface and Volume Properties
Accessible surface: 526.237	Positive charged surface: 308.317	Negative charged surface: 217.92	Volume: 278.5
Hydrophobic surface: 458.99	Hydrophilic surface: 67.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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: no related molecules available.