MMsINC Database Search


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MMsINC code: MMs02816439

Type: Neutral
Formula: C₁₅H₁₃ClN₄O₂

SMILES:

Clc1ccc(N2C3=NC(=O)N(C)C(=O)C3=NC(C)=C2C)cc1

InChI:

InChI=1/C15H13ClN4O2/c1-8-9(2)20(11-6-4-10(16)5-7-11)13-12(17-8)14(21)19(3)15(22)18-13/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0062 kcal/mol

Physical Properties
Molecular Weight: 316.748 g/mol	logS: -4.19533	SlogP: 2.8429	Reactive groups: 0

Topological Properties
Globularity: 0.0859733	Sterimol/B1: 2.04689	Sterimol/B2: 3.25472	Sterimol/B3: 3.60017
Sterimol/B4: 9.63119	Sterimol/L: 13.7996

Surface and Volume Properties
Accessible surface: 509.974	Positive charged surface: 280.488	Negative charged surface: 229.486	Volume: 276.75
Hydrophobic surface: 397.224	Hydrophilic surface: 112.75

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.