MMsINC Database Search


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MMsINC code: MMs02610624

Type: Neutral
Formula: C₁₈H₁₃N₇

SMILES:

n1c(cc(nc1-c1ncccc1)Nc1ncccn1)-c1cccnc1

InChI:

InChI=1/C18H13N7/c1-2-8-20-14(6-1)17-23-15(13-5-3-7-19-12-13)11-16(24-17)25-18-21-9-4-10-22-18/h1-12H,(H,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3749 kcal/mol

Physical Properties
Molecular Weight: 327.351 g/mol	logS: -4.25728	SlogP: 3.1342	Reactive groups: 0

Topological Properties
Globularity: 0.000461497	Sterimol/B1: 2.14672	Sterimol/B2: 2.25065	Sterimol/B3: 3.5595
Sterimol/B4: 9.16713	Sterimol/L: 16.3736

Surface and Volume Properties
Accessible surface: 559.616	Positive charged surface: 386.405	Negative charged surface: 167.676	Volume: 306
Hydrophobic surface: 446.384	Hydrophilic surface: 113.232

Pharmacophoric Properties
Hydrogen bond donors: 1	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.