MMsINC Database Search


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MMsINC code: MMs03203649

Type: Neutral
Formula: C₁₀H₁₃ClN₄O₂

SMILES:

ClC(Cn1c2c(nc1)N(C)C(=O)N(C)C2=O)C

InChI:

InChI=1/C10H13ClN4O2/c1-6(11)4-15-5-12-8-7(15)9(16)14(3)10(17)13(8)2/h5-6H,4H2,1-3H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.1446 kcal/mol

Physical Properties
Molecular Weight: 256.693 g/mol	logS: -1.78082	SlogP: 1.8385	Reactive groups: 0

Topological Properties
Globularity: 0.0606799	Sterimol/B1: 3.17907	Sterimol/B2: 3.23965	Sterimol/B3: 4.21147
Sterimol/B4: 5.27341	Sterimol/L: 12.4065

Surface and Volume Properties
Accessible surface: 441.489	Positive charged surface: 313.17	Negative charged surface: 128.32	Volume: 225.125
Hydrophobic surface: 280.549	Hydrophilic surface: 160.94

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.