MMsINC Database Search


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MMsINC code: MMs03106370

Type: Neutral
Formula: C₁₆H₁₇N₅O₂

SMILES:

O=C1N(c2nc(ncc2N=C1C)Nc1ccccc1)CCOC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2331 kcal/mol

Physical Properties
Molecular Weight: 311.345 g/mol	logS: -3.67164	SlogP: 2.3056	Reactive groups: 0

Topological Properties
Globularity: 0.0948502	Sterimol/B1: 2.15991	Sterimol/B2: 3.63876	Sterimol/B3: 3.72804
Sterimol/B4: 8.82483	Sterimol/L: 15.2977

Surface and Volume Properties
Accessible surface: 561.527	Positive charged surface: 417.113	Negative charged surface: 144.413	Volume: 295.375
Hydrophobic surface: 476.154	Hydrophilic surface: 85.373

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.