MMsINC Database Search


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MMsINC code: MMs02475196

Type: Neutral
Formula: C₁₅H₁₀BrN₇

SMILES:

Brc1cc2c3nnc(nc3[nH]c2cc1)N\N=C/c1ccncc1

InChI:

InChI=1/C15H10BrN7/c16-10-1-2-12-11(7-10)13-14(19-12)20-15(23-21-13)22-18-8-9-3-5-17-6-4-9/h1-8H,(H2,19,20,22,23)/b18-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.29 kcal/mol

Physical Properties
Molecular Weight: 368.198 g/mol	logS: -5.20646	SlogP: 3.1096	Reactive groups: 0

Topological Properties
Globularity: 0.0105018	Sterimol/B1: 2.51873	Sterimol/B2: 2.88617	Sterimol/B3: 3.40781
Sterimol/B4: 4.89831	Sterimol/L: 18.8012

Surface and Volume Properties
Accessible surface: 555.459	Positive charged surface: 292.676	Negative charged surface: 256.837	Volume: 288.375
Hydrophobic surface: 399.467	Hydrophilic surface: 155.992

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.