MMsINC Database Search


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MMsINC code: MMs01671505

Type: Neutral
Formula: C₁₀H₁₃ClN₄O

SMILES:

Clc1cc(NC(=O)NC(NC)=N)ccc1C

InChI:

InChI=1/C10H13ClN4O/c1-6-3-4-7(5-8(6)11)14-10(16)15-9(12)13-2/h3-5H,1-2H3,(H4,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.42486 kcal/mol

Physical Properties
Molecular Weight: 240.694 g/mol	logS: -2.75224	SlogP: 1.92409	Reactive groups: 0

Topological Properties
Globularity: 0.0264397	Sterimol/B1: 2.80387	Sterimol/B2: 3.06139	Sterimol/B3: 3.09068
Sterimol/B4: 5.05641	Sterimol/L: 13.8561

Surface and Volume Properties
Accessible surface: 456.268	Positive charged surface: 290.447	Negative charged surface: 165.822	Volume: 219
Hydrophobic surface: 323.802	Hydrophilic surface: 132.466

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.