MMsINC Database Search


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MMsINC code: MMs02610672

Type: Neutral
Formula: C₁₈H₁₃N₇

SMILES:

n1c(cc(nc1-c1ccncc1)Nc1ncccn1)-c1cccnc1

InChI:

InChI=1/C18H13N7/c1-3-14(12-20-6-1)15-11-16(25-18-21-7-2-8-22-18)24-17(23-15)13-4-9-19-10-5-13/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)=51.9499 kcal/mol

Physical Properties
Molecular Weight: 327.351 g/mol	logS: -4.28848	SlogP: 3.1342	Reactive groups: 0

Topological Properties
Globularity: 0.000477001	Sterimol/B1: 2.13936	Sterimol/B2: 2.26014	Sterimol/B3: 4.9725
Sterimol/B4: 7.08388	Sterimol/L: 16.3703

Surface and Volume Properties
Accessible surface: 553.371	Positive charged surface: 389.376	Negative charged surface: 152.923	Volume: 308.875
Hydrophobic surface: 438.395	Hydrophilic surface: 114.976

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.