MMsINC Database Search


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MMsINC code: MMs03144297

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

OC(CNCn1c2c(nc1)cccc2)c1ccccc1

InChI:

InChI=1/C16H17N3O/c20-16(13-6-2-1-3-7-13)10-17-11-19-12-18-14-8-4-5-9-15(14)19/h1-9,12,16-17,20H,10-11H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5903 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -2.73639	SlogP: 2.6789	Reactive groups: 0

Topological Properties
Globularity: 0.0354025	Sterimol/B1: 2.91108	Sterimol/B2: 3.57811	Sterimol/B3: 4.15436
Sterimol/B4: 5.19579	Sterimol/L: 16.6659

Surface and Volume Properties
Accessible surface: 525.667	Positive charged surface: 322.685	Negative charged surface: 202.982	Volume: 267.375
Hydrophobic surface: 439.261	Hydrophilic surface: 86.406

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.