MMsINC Database Search


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MMsINC code: MMs01934709

Type: Neutral
Formula: C₁₆H₁₇N₅O₂

SMILES:

O=C1NC(=O)N(c2nc3n(c12)CCCN3Cc1ccccc1)C

InChI:

InChI=1/C16H17N5O2/c1-19-13-12(14(22)18-16(19)23)21-9-5-8-20(15(21)17-13)10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,18,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0754 kcal/mol

Physical Properties
Molecular Weight: 311.345 g/mol	logS: -3.44198	SlogP: 2.1258	Reactive groups: 0

Topological Properties
Globularity: 0.0825719	Sterimol/B1: 2.53061	Sterimol/B2: 3.23362	Sterimol/B3: 3.26184
Sterimol/B4: 9.24335	Sterimol/L: 12.8674

Surface and Volume Properties
Accessible surface: 497.118	Positive charged surface: 346.885	Negative charged surface: 150.232	Volume: 282.625
Hydrophobic surface: 344.638	Hydrophilic surface: 152.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.