MMsINC Database Search


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MMsINC code: MMs00657493

Type: Neutral
Formula: C₂₀H₁₆Cl₂N₄O

SMILES:

Clc1cccc(Cl)c1Cn1c2ncnc(Oc3cc(cc(c3)C)C)c2nc1

InChI:

InChI=1/C20H16Cl2N4O/c1-12-6-13(2)8-14(7-12)27-20-18-19(23-10-24-20)26(11-25-18)9-15-16(21)4-3-5-17(15)22/h3-8,10-11H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7573 kcal/mol

Physical Properties
Molecular Weight: 399.281 g/mol	logS: -7.64424	SlogP: 5.85694	Reactive groups: 0

Topological Properties
Globularity: 0.0841167	Sterimol/B1: 2.40515	Sterimol/B2: 3.89654	Sterimol/B3: 5.17174
Sterimol/B4: 7.10017	Sterimol/L: 16.6608

Surface and Volume Properties
Accessible surface: 625.401	Positive charged surface: 361.831	Negative charged surface: 263.57	Volume: 354.25
Hydrophobic surface: 552.111	Hydrophilic surface: 73.29

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.