MMsINC Database Search


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MMsINC code: MMs01740268

Type: Neutral
Formula: C₉H₁₀Cl₂N₄O₂

SMILES:

Clc1nc2N(C)C(=O)N(C)C(=O)c2n1CCCl

InChI:

InChI=1/C9H10Cl2N4O2/c1-13-6-5(7(16)14(2)9(13)17)15(4-3-10)8(11)12-6/h3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.6302 kcal/mol

Physical Properties
Molecular Weight: 277.111 g/mol	logS: -2.78964	SlogP: 1.6835	Reactive groups: 1

Topological Properties
Globularity: 0.0647969	Sterimol/B1: 2.64634	Sterimol/B2: 2.85319	Sterimol/B3: 2.90269
Sterimol/B4: 7.01824	Sterimol/L: 12.2862

Surface and Volume Properties
Accessible surface: 443.368	Positive charged surface: 252.696	Negative charged surface: 190.672	Volume: 222.375
Hydrophobic surface: 273.155	Hydrophilic surface: 170.213

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.