MMsINC Database Search


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MMsINC code: MMs02042611

Type: Neutral
Formula: C₁₅H₁₆ClN₇

SMILES:

Clc1ccccc1N1CCN(CC1)c1ncnc2n(nnc12)C

InChI:

InChI=1/C15H16ClN7/c1-21-14-13(19-20-21)15(18-10-17-14)23-8-6-22(7-9-23)12-5-3-2-4-11(12)16/h2-5,10H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.605 kcal/mol

Physical Properties
Molecular Weight: 329.795 g/mol	logS: -3.56158	SlogP: 2.0975	Reactive groups: 0

Topological Properties
Globularity: 0.0561936	Sterimol/B1: 2.89114	Sterimol/B2: 3.61925	Sterimol/B3: 4.50837
Sterimol/B4: 5.99929	Sterimol/L: 17.1019

Surface and Volume Properties
Accessible surface: 549.356	Positive charged surface: 367.997	Negative charged surface: 181.359	Volume: 296.25
Hydrophobic surface: 420.786	Hydrophilic surface: 128.57

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.