MMsINC Database Search


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MMsINC code: MMs03060014

Type: Neutral
Formula: C₁₈H₁₇BrN₄

SMILES:

Brc1cc(cnc1)-c1nn(c2NCCc12)-c1cccc(C)c1C

InChI:

InChI=1/C18H17BrN4/c1-11-4-3-5-16(12(11)2)23-18-15(6-7-21-18)17(22-23)13-8-14(19)10-20-9-13/h3-5,8-10,21H,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.063 kcal/mol

Physical Properties
Molecular Weight: 369.266 g/mol	logS: -4.6922	SlogP: 4.28161	Reactive groups: 0

Topological Properties
Globularity: 0.0731568	Sterimol/B1: 3.25214	Sterimol/B2: 3.90944	Sterimol/B3: 4.7028
Sterimol/B4: 8.0154	Sterimol/L: 14.9484

Surface and Volume Properties
Accessible surface: 573.241	Positive charged surface: 327.181	Negative charged surface: 246.06	Volume: 322.375
Hydrophobic surface: 506.977	Hydrophilic surface: 66.264

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.