MMsINC Database Search


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

MMsINC code: MMs01961917

Type: Neutral
Formula: C₁₇H₂₁N₅O

SMILES:

OCCCn1c2N=CN(Cc3cccnc3)C(=N)c2c(C)c1C

InChI:

InChI=1/C17H21N5O/c1-12-13(2)22(7-4-8-23)17-15(12)16(18)21(11-20-17)10-14-5-3-6-19-9-14/h3,5-6,9,11,18,23H,4,7-8,10H2,1-2H3/b18-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3762 kcal/mol

Physical Properties
Molecular Weight: 311.389 g/mol	logS: -1.81384	SlogP: 2.91611	Reactive groups: 0

Topological Properties
Globularity: 0.144801	Sterimol/B1: 2.07998	Sterimol/B2: 3.86523	Sterimol/B3: 4.6998
Sterimol/B4: 7.92677	Sterimol/L: 15.0994

Surface and Volume Properties
Accessible surface: 570.003	Positive charged surface: 408.491	Negative charged surface: 161.513	Volume: 312.125
Hydrophobic surface: 423.766	Hydrophilic surface: 146.237

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.