MMsINC Database Search


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MMsINC code: MMs02394627

Type: Neutral
Formula: C₁₀H₉ClN₄O

SMILES:

Clc1ccccc1NC=1N=C(NC(=O)C=1)N

InChI:

InChI=1/C10H9ClN4O/c11-6-3-1-2-4-7(6)13-8-5-9(16)15-10(12)14-8/h1-5H,(H4,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.53011 kcal/mol

Physical Properties
Molecular Weight: 236.662 g/mol	logS: -3.29366	SlogP: 1.0378	Reactive groups: 0

Topological Properties
Globularity: 0.0298631	Sterimol/B1: 2.1312	Sterimol/B2: 2.80419	Sterimol/B3: 3.54022
Sterimol/B4: 6.28748	Sterimol/L: 12.2871

Surface and Volume Properties
Accessible surface: 416.696	Positive charged surface: 220.468	Negative charged surface: 196.227	Volume: 200.875
Hydrophobic surface: 243.629	Hydrophilic surface: 173.067

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

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Ions/Tautomers related molecules: no related molecules available.