MMsINC Database Search


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MMsINC code: MMs00216067

Type: Neutral
Formula: C₁₈H₁₀Cl₂N₄O₂

SMILES:

Clc1ccc(cc1NC(=O)c1cccnc1Cl)-c1oc2cccnc2n1

InChI:

InChI=1/C18H10Cl2N4O2/c19-12-6-5-10(18-24-16-14(26-18)4-2-8-22-16)9-13(12)23-17(25)11-3-1-7-21-15(11)20/h1-9H,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.091 kcal/mol

Physical Properties
Molecular Weight: 385.21 g/mol	logS: -7.64372	SlogP: 4.8439	Reactive groups: 0

Topological Properties
Globularity: 0.00989217	Sterimol/B1: 2.097	Sterimol/B2: 3.86197	Sterimol/B3: 4.37876
Sterimol/B4: 6.78555	Sterimol/L: 17.9772

Surface and Volume Properties
Accessible surface: 595.053	Positive charged surface: 296.896	Negative charged surface: 298.157	Volume: 320
Hydrophobic surface: 484.813	Hydrophilic surface: 110.24

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.