MMsINC Database Search


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MMsINC code: MMs03106134

Type: Neutral
Formula: C₁₆H₁₅N₅O₂

SMILES:

O(C)c1cc(Nc2nc3N(C4CC4)C(=O)C=Nc3cn2)ccc1

InChI:

InChI=1/C16H15N5O2/c1-23-12-4-2-3-10(7-12)19-16-18-8-13-15(20-16)21(11-5-6-11)14(22)9-17-13/h2-4,7-9,11H,5-6H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.202 kcal/mol

Physical Properties
Molecular Weight: 309.329 g/mol	logS: -3.8256	SlogP: 2.4401	Reactive groups: 0

Topological Properties
Globularity: 0.0279233	Sterimol/B1: 2.64503	Sterimol/B2: 3.40207	Sterimol/B3: 3.5234
Sterimol/B4: 6.09071	Sterimol/L: 15.5803

Surface and Volume Properties
Accessible surface: 545.838	Positive charged surface: 393.772	Negative charged surface: 152.065	Volume: 285.25
Hydrophobic surface: 376.135	Hydrophilic surface: 169.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.