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MMsINC code: MMs02400724

Type: Tautomer
Formula: C₁₄H₁₃ClN₄

SMILES:

Clc1ccc(cc1)\C(=N\NC(N)=N)\c1ccccc1

InChI:

InChI=1/C14H13ClN4/c15-12-8-6-11(7-9-12)13(18-19-14(16)17)10-4-2-1-3-5-10/h1-9H,(H4,16,17,19)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7144 kcal/mol

Physical Properties
Molecular Weight: 272.739 g/mol	logS: -4.71921	SlogP: 2.57547	Reactive groups: 0

Topological Properties
Globularity: 0.0501608	Sterimol/B1: 2.83082	Sterimol/B2: 3.07196	Sterimol/B3: 3.24688
Sterimol/B4: 8.31073	Sterimol/L: 14.3194

Surface and Volume Properties
Accessible surface: 499.571	Positive charged surface: 261.901	Negative charged surface: 237.67	Volume: 256.5
Hydrophobic surface: 355.231	Hydrophilic surface: 144.34

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

search links for this molecule:

Parent related molecule:

MMs02400723
NCID-ZINC04758448