MMsINC Database Search


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MMsINC code: MMs02236445

Type: Neutral
Formula: C₁₁H₇ClN₄O

SMILES:

Clc1nc2Nc3c(cccc3)C(=O)Nc2cn1

InChI:

InChI=1/C11H7ClN4O/c12-11-13-5-8-9(16-11)14-7-4-2-1-3-6(7)10(17)15-8/h1-5H,(H,15,17)(H,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0157 kcal/mol

Physical Properties
Molecular Weight: 246.657 g/mol	logS: -3.87984	SlogP: 2.4393	Reactive groups: 1

Topological Properties
Globularity: 0.103889	Sterimol/B1: 2.26792	Sterimol/B2: 4.12811	Sterimol/B3: 4.65362
Sterimol/B4: 4.77043	Sterimol/L: 12.1312

Surface and Volume Properties
Accessible surface: 419.106	Positive charged surface: 211.304	Negative charged surface: 207.802	Volume: 203.875
Hydrophobic surface: 286.608	Hydrophilic surface: 132.498

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.