MMsINC Database Search


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MMsINC code: MMs02803249

Type: Neutral
Formula: C₉H₉ClN₄O₂

SMILES:

Clc1cc(NC=2N(N)C(OC=2N)=O)ccc1

InChI:

InChI=1/C9H9ClN4O2/c10-5-2-1-3-6(4-5)13-8-7(11)16-9(15)14(8)12/h1-4,13H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7145 kcal/mol

Physical Properties
Molecular Weight: 240.65 g/mol	logS: -3.0542	SlogP: 1.1631	Reactive groups: 0

Topological Properties
Globularity: 0.163966	Sterimol/B1: 2.9752	Sterimol/B2: 3.43319	Sterimol/B3: 4.64539
Sterimol/B4: 4.93538	Sterimol/L: 11.1741

Surface and Volume Properties
Accessible surface: 419.109	Positive charged surface: 223.771	Negative charged surface: 195.338	Volume: 198.875
Hydrophobic surface: 211.928	Hydrophilic surface: 207.181

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.