MMsINC Database Search


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MMsINC code: MMs03255122

Type: Neutral
Formula: C₁₁H₁₅ClN₄O₃

SMILES:

Clc1[nH]c2c(n1)N(CCCOC)C(=O)N(CC)C2=O

InChI:

InChI=1/C11H15ClN4O3/c1-3-15-9(17)7-8(14-10(12)13-7)16(11(15)18)5-4-6-19-2/h3-6H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.3916 kcal/mol

Physical Properties
Molecular Weight: 286.719 g/mol	logS: -2.80197	SlogP: 1.5017	Reactive groups: 0

Topological Properties
Globularity: 0.055801	Sterimol/B1: 2.34661	Sterimol/B2: 2.51087	Sterimol/B3: 3.52403
Sterimol/B4: 9.60954	Sterimol/L: 13.9147

Surface and Volume Properties
Accessible surface: 506.376	Positive charged surface: 333.763	Negative charged surface: 172.613	Volume: 247.5
Hydrophobic surface: 354.466	Hydrophilic surface: 151.91

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.