MMsINC Database Search


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MMsINC code: MMs01960694

Type: Neutral
Formula: C₁₆H₁₇ClN₄O

SMILES:

Clc1ccccc1Nc1ncnc2n(CCO)c(C)c(c12)C

InChI:

InChI=1/C16H17ClN4O/c1-10-11(2)21(7-8-22)16-14(10)15(18-9-19-16)20-13-6-4-3-5-12(13)17/h3-6,9,22H,7-8H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1771 kcal/mol

Physical Properties
Molecular Weight: 316.792 g/mol	logS: -4.6459	SlogP: 3.70384	Reactive groups: 0

Topological Properties
Globularity: 0.0341437	Sterimol/B1: 2.06492	Sterimol/B2: 2.56693	Sterimol/B3: 3.18573
Sterimol/B4: 7.64283	Sterimol/L: 15.8735

Surface and Volume Properties
Accessible surface: 538.251	Positive charged surface: 332.113	Negative charged surface: 200.369	Volume: 292.625
Hydrophobic surface: 428.038	Hydrophilic surface: 110.213

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.