MMsINC Database Search


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MMsINC code: MMs02095617

Type: Neutral
Formula: C₁₀H₉ClN₄

SMILES:

Clc1cc(ccc1)-c1nnnn1CC=C

InChI:

InChI=1/C10H9ClN4/c1-2-6-15-10(12-13-14-15)8-4-3-5-9(11)7-8/h2-5,7H,1,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1589 kcal/mol

Physical Properties
Molecular Weight: 220.663 g/mol	logS: -3.14565	SlogP: 2.4459	Reactive groups: 0

Topological Properties
Globularity: 0.0515719	Sterimol/B1: 2.32968	Sterimol/B2: 3.10934	Sterimol/B3: 3.3154
Sterimol/B4: 6.31296	Sterimol/L: 12.9334

Surface and Volume Properties
Accessible surface: 411.227	Positive charged surface: 159.931	Negative charged surface: 217.94	Volume: 197.375
Hydrophobic surface: 310.409	Hydrophilic surface: 100.818

Pharmacophoric Properties
Hydrogen bond donors: 0	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.