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MMsINC code: MMs01297471

Type: Neutral
Formula: C₁₃H₁₅BrN₄O

SMILES:

Brc1cc\2c(NC(=O)/C/2=N/N2CCN(CC2)C)cc1

InChI:

InChI=1/C13H15BrN4O/c1-17-4-6-18(7-5-17)16-12-10-8-9(14)2-3-11(10)15-13(12)19/h2-3,8H,4-7H2,1H3,(H,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.526 kcal/mol

Physical Properties
Molecular Weight: 323.194 g/mol	logS: -3.04548	SlogP: 1.3527	Reactive groups: 0

Topological Properties
Globularity: 0.0977274	Sterimol/B1: 3.29573	Sterimol/B2: 3.90106	Sterimol/B3: 5.4403
Sterimol/B4: 6.0847	Sterimol/L: 13.4356

Surface and Volume Properties
Accessible surface: 492.352	Positive charged surface: 310.674	Negative charged surface: 181.678	Volume: 263.25
Hydrophobic surface: 389.867	Hydrophilic surface: 102.485

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01297472
ENAMINE-ZINC03180508