MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02194060

Type: Neutral
Formula: C₁₅H₁₈N₄O

SMILES:

O=C(N\N=C\c1ccc(cc1)C(C)C)c1n(ncc1)C

InChI:

InChI=1/C15H18N4O/c1-11(2)13-6-4-12(5-7-13)10-16-18-15(20)14-8-9-17-19(14)3/h4-11H,1-3H3,(H,18,20)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8313 kcal/mol

Physical Properties
Molecular Weight: 270.336 g/mol	logS: -3.52548	SlogP: 2.6666	Reactive groups: 0

Topological Properties
Globularity: 0.0240991	Sterimol/B1: 2.37581	Sterimol/B2: 3.37939	Sterimol/B3: 4.87228
Sterimol/B4: 5.36347	Sterimol/L: 17.2643

Surface and Volume Properties
Accessible surface: 542.706	Positive charged surface: 375.005	Negative charged surface: 167.701	Volume: 274.625
Hydrophobic surface: 407.221	Hydrophilic surface: 135.485

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.