MMsINC Database Search


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MMsINC code: MMs01872186

Type: Neutral
Formula: C₁₇H₂₁N₅O

SMILES:

O=C(\N=C(\Nc1ccc(cc1)CC)/Nc1nc(cc(n1)C)C)C

InChI:

InChI=1/C17H21N5O/c1-5-14-6-8-15(9-7-14)21-17(20-13(4)23)22-16-18-11(2)10-12(3)19-16/h6-10H,5H2,1-4H3,(H2,18,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8713 kcal/mol

Physical Properties
Molecular Weight: 311.389 g/mol	logS: -4.86201	SlogP: 3.08231	Reactive groups: 0

Topological Properties
Globularity: 0.0316048	Sterimol/B1: 2.40264	Sterimol/B2: 3.83256	Sterimol/B3: 5.44486
Sterimol/B4: 7.21893	Sterimol/L: 16.4344

Surface and Volume Properties
Accessible surface: 589.578	Positive charged surface: 381.696	Negative charged surface: 207.882	Volume: 310.375
Hydrophobic surface: 482.943	Hydrophilic surface: 106.635

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.