MMsINC Database Search


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MMsINC code: MMs00096538

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₄O₂

SMILES:

Clc1cc(ccc1Cl)CN1C(=O)c2n(cnc2N(C)C1=O)C

InChI:

InChI=1/C14H12Cl2N4O2/c1-18-7-17-12-11(18)13(21)20(14(22)19(12)2)6-8-3-4-9(15)10(16)5-8/h3-5,7H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.18535 kcal/mol

Physical Properties
Molecular Weight: 339.182 g/mol	logS: -3.92481	SlogP: 3.5647	Reactive groups: 0

Topological Properties
Globularity: 0.127546	Sterimol/B1: 2.67346	Sterimol/B2: 3.95146	Sterimol/B3: 4.2654
Sterimol/B4: 7.97756	Sterimol/L: 14.039

Surface and Volume Properties
Accessible surface: 520.679	Positive charged surface: 311.116	Negative charged surface: 209.563	Volume: 281
Hydrophobic surface: 440.068	Hydrophilic surface: 80.611

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.