MMsINC Database Search


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MMsINC code: MMs02224345

Type: Neutral
Formula: C₁₂H₉ClN₄O

SMILES:

Clc1ccc(Oc2ncnc3ncn(c23)C)cc1

InChI:

InChI=1/C12H9ClN4O/c1-17-7-16-11-10(17)12(15-6-14-11)18-9-4-2-8(13)3-5-9/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8451 kcal/mol

Physical Properties
Molecular Weight: 260.684 g/mol	logS: -4.19421	SlogP: 3.1682	Reactive groups: 0

Topological Properties
Globularity: 0.0932729	Sterimol/B1: 2.01172	Sterimol/B2: 3.19682	Sterimol/B3: 3.75455
Sterimol/B4: 7.20915	Sterimol/L: 14.5856

Surface and Volume Properties
Accessible surface: 460.969	Positive charged surface: 282.017	Negative charged surface: 178.952	Volume: 226
Hydrophobic surface: 370.313	Hydrophilic surface: 90.656

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.