MMsINC Database Search


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MMsINC code: MMs02609401

Type: Neutral
Formula: C₁₄H₁₅BrN₄O

SMILES:

Brc1cc(cnc1)-c1nc(nc(N2CCOCC2)c1)C

InChI:

InChI=1/C14H15BrN4O/c1-10-17-13(11-6-12(15)9-16-8-11)7-14(18-10)19-2-4-20-5-3-19/h6-9H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8965 kcal/mol

Physical Properties
Molecular Weight: 335.205 g/mol	logS: -3.03761	SlogP: 2.44612	Reactive groups: 0

Topological Properties
Globularity: 0.0328644	Sterimol/B1: 1.969	Sterimol/B2: 2.91974	Sterimol/B3: 3.22496
Sterimol/B4: 8.09656	Sterimol/L: 15.864

Surface and Volume Properties
Accessible surface: 529.107	Positive charged surface: 347.133	Negative charged surface: 176.382	Volume: 277.375
Hydrophobic surface: 457.996	Hydrophilic surface: 71.111

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.