MMsINC Database Search


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MMsINC code: MMs03799373

Type: Neutral
Formula: C₁₈H₁₅BrN₄O₂

SMILES:

BrC=1C=Cc2n(C=1)c(NCC(OC)=O)c(n2)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H15BrN4O2/c1-25-16(24)9-21-18-17(22-15-7-6-11(19)10-23(15)18)13-8-20-14-5-3-2-4-12(13)14/h2-8,10,20-21H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.339 kcal/mol

Physical Properties
Molecular Weight: 399.248 g/mol	logS: -4.97577	SlogP: 3.9453	Reactive groups: 1

Topological Properties
Globularity: 0.00850009	Sterimol/B1: 2.05494	Sterimol/B2: 2.36143	Sterimol/B3: 2.60954
Sterimol/B4: 10.0922	Sterimol/L: 16.5467

Surface and Volume Properties
Accessible surface: 601.505	Positive charged surface: 308.667	Negative charged surface: 280.473	Volume: 328.5
Hydrophobic surface: 486.916	Hydrophilic surface: 114.589

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.