MMsINC Database Search


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MMsINC code: MMs00353303

Type: Neutral
Formula: C₁₇H₁₅N₇

SMILES:

[nH]1c2c(cc(cc2)C)c2nnc(nc12)N\N=C(/C)\c1ncccc1

InChI:

InChI=1/C17H15N7/c1-10-6-7-14-12(9-10)15-16(19-14)20-17(24-22-15)23-21-11(2)13-5-3-4-8-18-13/h3-9H,1-2H3,(H2,19,20,23,24)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.291 kcal/mol

Physical Properties
Molecular Weight: 317.356 g/mol	logS: -5.04907	SlogP: 3.04562	Reactive groups: 0

Topological Properties
Globularity: 0.00320253	Sterimol/B1: 2.51239	Sterimol/B2: 2.51569	Sterimol/B3: 2.82955
Sterimol/B4: 6.56666	Sterimol/L: 18.9667

Surface and Volume Properties
Accessible surface: 584.044	Positive charged surface: 354.86	Negative charged surface: 223.556	Volume: 302
Hydrophobic surface: 446.775	Hydrophilic surface: 137.269

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.