MMsINC Database Search


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MMsINC code: MMs00612410

Type: Neutral
Formula: C₁₆H₁₆ClN₃

SMILES:

Clc1ccc(cc1)CNc1cc2ncn(c2cc1)CC

InChI:

InChI=1/C16H16ClN3/c1-2-20-11-19-15-9-14(7-8-16(15)20)18-10-12-3-5-13(17)6-4-12/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)=47.6965 kcal/mol

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

Topological Properties
Globularity: 0.0510322	Sterimol/B1: 2.17171	Sterimol/B2: 3.06037	Sterimol/B3: 4.24439
Sterimol/B4: 5.4186	Sterimol/L: 17.9143

Surface and Volume Properties
Accessible surface: 533.1	Positive charged surface: 306.71	Negative charged surface: 226.39	Volume: 277.75
Hydrophobic surface: 464.386	Hydrophilic surface: 68.714

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.