MMsINC Database Search


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MMsINC code: MMs00321796

Type: Neutral
Formula: C₁₆H₁₇N₅O₂

SMILES:

O=C1NC(=O)N(c2nc3n(c12)CCCN3c1ccccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.55498 kcal/mol

Physical Properties
Molecular Weight: 311.345 g/mol	logS: -3.65841	SlogP: 2.29932	Reactive groups: 0

Topological Properties
Globularity: 0.162554	Sterimol/B1: 2.17989	Sterimol/B2: 4.71367	Sterimol/B3: 6.2493
Sterimol/B4: 6.50885	Sterimol/L: 13.4725

Surface and Volume Properties
Accessible surface: 522.837	Positive charged surface: 355.59	Negative charged surface: 167.247	Volume: 287.375
Hydrophobic surface: 380.508	Hydrophilic surface: 142.329

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.