MMsINC Database Search


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MMsINC code: MMs00640003

Type: Neutral
Formula: C₂₂H₁₄ClN₅O₃

SMILES:

Clc1ccc(-n2cnnc2)cc1C(=O)Nc1cc(O)c(cc1)-c1oc2c(n1)cccc2

InChI:

InChI=1/C22H14ClN5O3/c23-17-8-6-14(28-11-24-25-12-28)10-16(17)21(30)26-13-5-7-15(19(29)9-13)22-27-18-3-1-2-4-20(18)31-22/h1-12,29H,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.412 kcal/mol

Physical Properties
Molecular Weight: 431.839 g/mol	logS: -7.35925	SlogP: 4.6868	Reactive groups: 0

Topological Properties
Globularity: 0.00954902	Sterimol/B1: 2.33763	Sterimol/B2: 3.37626	Sterimol/B3: 5.23169
Sterimol/B4: 5.61382	Sterimol/L: 21.0576

Surface and Volume Properties
Accessible surface: 676.696	Positive charged surface: 352.296	Negative charged surface: 324.4	Volume: 372.125
Hydrophobic surface: 521.12	Hydrophilic surface: 155.576

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.