MMsINC Database Search


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

MMsINC code: MMs01977458

Type: Neutral
Formula: C₁₆H₁₈N₆O

SMILES:

O(C)c1ccc(N2CCN(CC2)c2ncnc3[nH]cnc23)cc1

InChI:

InChI=1/C16H18N6O/c1-23-13-4-2-12(3-5-13)21-6-8-22(9-7-21)16-14-15(18-10-17-14)19-11-20-16/h2-5,10-11H,6-9H2,1H3,(H,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.757 kcal/mol

Physical Properties
Molecular Weight: 310.361 g/mol	logS: -3.63158	SlogP: 1.6881	Reactive groups: 0

Topological Properties
Globularity: 0.0389336	Sterimol/B1: 2.49412	Sterimol/B2: 3.979	Sterimol/B3: 4.37892
Sterimol/B4: 4.6506	Sterimol/L: 17.978

Surface and Volume Properties
Accessible surface: 543.032	Positive charged surface: 440.942	Negative charged surface: 102.09	Volume: 290.75
Hydrophobic surface: 407.436	Hydrophilic surface: 135.596

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.