MMsINC Database Search


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MMsINC code: MMs00138754

Type: Neutral
Formula: C₁₅H₂₀ClN₅O₂

SMILES:

Cl\C(=C\Cn1c2c(nc1N1CCCC1)N(C)C(=O)N(C)C2=O)\C

InChI:

InChI=1/C15H20ClN5O2/c1-10(16)6-9-21-11-12(17-14(21)20-7-4-5-8-20)18(2)15(23)19(3)13(11)22/h6H,4-5,7-9H2,1-3H3/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2306 kcal/mol

Physical Properties
Molecular Weight: 337.811 g/mol	logS: -3.11387	SlogP: 2.643	Reactive groups: 0

Topological Properties
Globularity: 0.13194	Sterimol/B1: 2.26359	Sterimol/B2: 2.38709	Sterimol/B3: 4.92123
Sterimol/B4: 9.22764	Sterimol/L: 13.3887

Surface and Volume Properties
Accessible surface: 555.867	Positive charged surface: 407.951	Negative charged surface: 147.916	Volume: 307.25
Hydrophobic surface: 443.472	Hydrophilic surface: 112.395

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.