MMsINC Database Search


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MMsINC code: MMs00565910

Type: Neutral
Formula: C₁₇H₁₁N₇

SMILES:

[nH]1nc(cc1-c1nc-2n(n1)C=Nc1c-2cccc1)-c1ccncc1

InChI:

InChI=1/C17H11N7/c1-2-4-13-12(3-1)17-20-16(23-24(17)10-19-13)15-9-14(21-22-15)11-5-7-18-8-6-11/h1-10H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1307 kcal/mol

Physical Properties
Molecular Weight: 313.324 g/mol	logS: -5.34731	SlogP: 2.9187	Reactive groups: 0

Topological Properties
Globularity: 3.80142e-07	Sterimol/B1: 2.09924	Sterimol/B2: 2.1018	Sterimol/B3: 2.47777
Sterimol/B4: 6.50504	Sterimol/L: 18.568

Surface and Volume Properties
Accessible surface: 548.532	Positive charged surface: 344.02	Negative charged surface: 204.513	Volume: 286
Hydrophobic surface: 398.405	Hydrophilic surface: 150.127

Pharmacophoric Properties
Hydrogen bond donors: 2	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.