MMsINC Database Search


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MMsINC code: MMs03469562

Type: Neutral
Formula: C₁₅H₁₃BrN₄

SMILES:

Brc1ccc(cc1)Cc1c2c(nc(nc2N)N)ccc1

InChI:

InChI=1/C15H13BrN4/c16-11-6-4-9(5-7-11)8-10-2-1-3-12-13(10)14(17)20-15(18)19-12/h1-7H,8H2,(H4,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7525 kcal/mol

Physical Properties
Molecular Weight: 329.201 g/mol	logS: -5.69595	SlogP: 3.14747	Reactive groups: 0

Topological Properties
Globularity: 0.0743823	Sterimol/B1: 2.4566	Sterimol/B2: 3.54445	Sterimol/B3: 3.87286
Sterimol/B4: 6.9963	Sterimol/L: 16.3543

Surface and Volume Properties
Accessible surface: 504.731	Positive charged surface: 267.219	Negative charged surface: 233.217	Volume: 268.625
Hydrophobic surface: 333.235	Hydrophilic surface: 171.496

Pharmacophoric Properties
Hydrogen bond donors: 2	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.