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MMsINC code: MMs00062490

Type: Neutral
Formula: C₁₀H₁₂ClN₅O₂

SMILES:

Cl\C(=C\Cn1c2c(nc1N)N(C)C(=O)NC2=O)\C

InChI:

InChI=1/C10H12ClN5O2/c1-5(11)3-4-16-6-7(13-9(16)12)15(2)10(18)14-8(6)17/h3H,4H2,1-2H3,(H2,12,13)(H,14,17,18)/b5-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-22.6996 kcal/mol

Physical Properties
Molecular Weight: 269.692 g/mol	logS: -2.46095	SlogP: 1.2828	Reactive groups: 0

Topological Properties
Globularity: 0.0978564	Sterimol/B1: 2.09422	Sterimol/B2: 3.69015	Sterimol/B3: 4.62033
Sterimol/B4: 5.50608	Sterimol/L: 13.3736

Surface and Volume Properties
Accessible surface: 453.866	Positive charged surface: 286.688	Negative charged surface: 167.179	Volume: 227.125
Hydrophobic surface: 237.859	Hydrophilic surface: 216.007

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00062491
ASINEX-ZINC00040109