MMsINC Database Search


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

MMsINC code: MMs03414606

Type: Neutral
Formula: C₁₄H₁₇N₃O

SMILES:

O=C1NC(C)=C(C=C1NCc1cccnc1)CC

InChI:

InChI=1/C14H17N3O/c1-3-12-7-13(14(18)17-10(12)2)16-9-11-5-4-6-15-8-11/h4-8,16H,3,9H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3241 kcal/mol

Physical Properties
Molecular Weight: 243.31 g/mol	logS: -1.87092	SlogP: 2.1353	Reactive groups: 0

Topological Properties
Globularity: 0.0589451	Sterimol/B1: 2.21545	Sterimol/B2: 2.96553	Sterimol/B3: 4.08613
Sterimol/B4: 6.3062	Sterimol/L: 14.8759

Surface and Volume Properties
Accessible surface: 486.097	Positive charged surface: 340.061	Negative charged surface: 146.036	Volume: 247.75
Hydrophobic surface: 374.066	Hydrophilic surface: 112.031

Pharmacophoric Properties
Hydrogen bond donors: 2	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.