MMsINC Database Search


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MMsINC code: MMs01749691

Type: Neutral
Formula: C₁₆H₁₇N₅O₂

SMILES:

O=C1NC(=O)N(c2nc3n(c12)CCCN3c1cc(ccc1)C)C

InChI:

InChI=1/C16H17N5O2/c1-10-5-3-6-11(9-10)20-7-4-8-21-12-13(17-15(20)21)19(2)16(23)18-14(12)22/h3,5-6,9H,4,7-8H2,1-2H3,(H,18,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.7341 kcal/mol

Physical Properties
Molecular Weight: 311.345 g/mol	logS: -3.97186	SlogP: 2.29932	Reactive groups: 0

Topological Properties
Globularity: 0.0314886	Sterimol/B1: 2.37582	Sterimol/B2: 2.65189	Sterimol/B3: 3.31339
Sterimol/B4: 8.96329	Sterimol/L: 13.8216

Surface and Volume Properties
Accessible surface: 515.483	Positive charged surface: 349.791	Negative charged surface: 165.692	Volume: 284.875
Hydrophobic surface: 369.099	Hydrophilic surface: 146.384

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.