MMsINC Database Search


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

MMsINC code: MMs03491603

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O(C)c1ccc(cc1)\C=C(/NNc1[nH]c2c(n1)cccc2)\C

InChI:

InChI=1/C17H18N4O/c1-12(11-13-7-9-14(22-2)10-8-13)20-21-17-18-15-5-3-4-6-16(15)19-17/h3-11,20H,1-2H3,(H2,18,19,21)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.627 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -4.11551	SlogP: 3.549	Reactive groups: 0

Topological Properties
Globularity: 0.0148752	Sterimol/B1: 2.1237	Sterimol/B2: 2.19855	Sterimol/B3: 3.83797
Sterimol/B4: 6.02479	Sterimol/L: 19.9286

Surface and Volume Properties
Accessible surface: 565.393	Positive charged surface: 359.071	Negative charged surface: 206.322	Volume: 291.875
Hydrophobic surface: 466.832	Hydrophilic surface: 98.561

Pharmacophoric Properties
Hydrogen bond donors: 4	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.