MMsINC Database Search


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MMsINC code: MMs01988878

Type: Neutral
Formula: C₁₃H₁₁ClN₄

SMILES:

Clc1ncnc2n(ncc12)-c1ccc(cc1C)C

InChI:

InChI=1/C13H11ClN4/c1-8-3-4-11(9(2)5-8)18-13-10(6-17-18)12(14)15-7-16-13/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.756 kcal/mol

Physical Properties
Molecular Weight: 258.712 g/mol	logS: -4.73277	SlogP: 3.08574	Reactive groups: 0

Topological Properties
Globularity: 0.056915	Sterimol/B1: 2.99604	Sterimol/B2: 2.99813	Sterimol/B3: 3.86243
Sterimol/B4: 5.30933	Sterimol/L: 14.5891

Surface and Volume Properties
Accessible surface: 463.198	Positive charged surface: 260.087	Negative charged surface: 196.562	Volume: 236.125
Hydrophobic surface: 389.266	Hydrophilic surface: 73.932

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.