MMsINC Database Search


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MMsINC code: MMs02677321

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(O)CNc1ccccc1

InChI:

InChI=1/C17H17N3O2/c21-14(10-18-13-6-2-1-3-7-13)11-20-12-19-16-9-5-4-8-15(16)17(20)22/h1-9,12,14,18,21H,10-11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6723 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.37	SlogP: 2.2752	Reactive groups: 0

Topological Properties
Globularity: 0.053061	Sterimol/B1: 3.26569	Sterimol/B2: 3.45093	Sterimol/B3: 3.58876
Sterimol/B4: 4.40439	Sterimol/L: 18.532

Surface and Volume Properties
Accessible surface: 547.976	Positive charged surface: 333.031	Negative charged surface: 214.945	Volume: 286.375
Hydrophobic surface: 435.873	Hydrophilic surface: 112.103

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.