MMsINC Database Search


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MMsINC code: MMs01744450

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

Oc1ccccc1CNc1cc2nc(n(c2cc1)C)C

InChI:

InChI=1/C16H17N3O/c1-11-18-14-9-13(7-8-15(14)19(11)2)17-10-12-5-3-4-6-16(12)20/h3-9,17,20H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6953 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -2.89329	SlogP: 3.82502	Reactive groups: 0

Topological Properties
Globularity: 0.053875	Sterimol/B1: 2.48415	Sterimol/B2: 3.64242	Sterimol/B3: 4.182
Sterimol/B4: 5.53661	Sterimol/L: 16.7973

Surface and Volume Properties
Accessible surface: 526.704	Positive charged surface: 339.298	Negative charged surface: 187.406	Volume: 270.75
Hydrophobic surface: 439.698	Hydrophilic surface: 87.006

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.