MMsINC Database Search


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MMsINC code: MMs00691159

Type: Neutral
Formula: C₈H₉ClN₄O₂

SMILES:

Clc1cc(NC(=O)NNC(=O)N)ccc1

InChI:

InChI=1/C8H9ClN4O2/c9-5-2-1-3-6(4-5)11-8(15)13-12-7(10)14/h1-4H,(H3,10,12,14)(H2,11,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0789 kcal/mol

Physical Properties
Molecular Weight: 228.639 g/mol	logS: -2.39418	SlogP: 1.0448	Reactive groups: 0

Topological Properties
Globularity: 0.015389	Sterimol/B1: 2.15307	Sterimol/B2: 2.45407	Sterimol/B3: 2.92439
Sterimol/B4: 5.70827	Sterimol/L: 13.8009

Surface and Volume Properties
Accessible surface: 414.265	Positive charged surface: 201.389	Negative charged surface: 212.876	Volume: 188.75
Hydrophobic surface: 216.133	Hydrophilic surface: 198.132

Pharmacophoric Properties
Hydrogen bond donors: 4	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.