MMsINC Database Search


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MMsINC code: MMs02679792

Type: Neutral
Formula: C₁₆H₁₉N₇O

SMILES:

O=C(NC1CCCC1)Cn1nc(nn1)-c1cc2[nH]c(nc2cc1)C

InChI:

InChI=1/C16H19N7O/c1-10-17-13-7-6-11(8-14(13)18-10)16-20-22-23(21-16)9-15(24)19-12-4-2-3-5-12/h6-8,12H,2-5,9H2,1H3,(H,17,18)(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9238 kcal/mol

Physical Properties
Molecular Weight: 325.376 g/mol	logS: -3.45561	SlogP: 1.85002	Reactive groups: 0

Topological Properties
Globularity: 0.0311968	Sterimol/B1: 2.54642	Sterimol/B2: 3.53656	Sterimol/B3: 4.2551
Sterimol/B4: 5.20203	Sterimol/L: 20.1987

Surface and Volume Properties
Accessible surface: 609.798	Positive charged surface: 396.414	Negative charged surface: 213.384	Volume: 307.125
Hydrophobic surface: 460.221	Hydrophilic surface: 149.577

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.