MMsINC Database Search


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MMsINC code: MMs02803264

Type: Neutral
Formula: C₉H₈Cl₂N₄O₂

SMILES:

Clc1c(NC=2N(N)C(OC=2N)=O)cccc1Cl

InChI:

InChI=1/C9H8Cl2N4O2/c10-4-2-1-3-5(6(4)11)14-8-7(12)17-9(16)15(8)13/h1-3,14H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3272 kcal/mol

Physical Properties
Molecular Weight: 275.095 g/mol	logS: -3.78849	SlogP: 1.8165	Reactive groups: 0

Topological Properties
Globularity: 0.156066	Sterimol/B1: 2.19473	Sterimol/B2: 3.0205	Sterimol/B3: 4.99038
Sterimol/B4: 5.45297	Sterimol/L: 12.2876

Surface and Volume Properties
Accessible surface: 432.01	Positive charged surface: 205.339	Negative charged surface: 226.671	Volume: 211
Hydrophobic surface: 235.713	Hydrophilic surface: 196.297

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.