MMsINC Database Search


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MMsINC code: MMs01935840

Type: Neutral
Formula: C₁₅H₁₃ClN₄O

SMILES:

Clc1ccc(cc1)-c1nn(c(O)c1)-c1nc(cc(n1)C)C

InChI:

InChI=1/C15H13ClN4O/c1-9-7-10(2)18-15(17-9)20-14(21)8-13(19-20)11-3-5-12(16)6-4-11/h3-8,21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0224 kcal/mol

Physical Properties
Molecular Weight: 300.749 g/mol	logS: -4.74895	SlogP: 3.30514	Reactive groups: 0

Topological Properties
Globularity: 0.00719688	Sterimol/B1: 2.3931	Sterimol/B2: 2.50583	Sterimol/B3: 3.07551
Sterimol/B4: 6.75879	Sterimol/L: 16.9675

Surface and Volume Properties
Accessible surface: 548.857	Positive charged surface: 284.771	Negative charged surface: 264.085	Volume: 275.75
Hydrophobic surface: 465.593	Hydrophilic surface: 83.264

Pharmacophoric Properties
Hydrogen bond donors: 1	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.