MMsINC Database Search


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MMsINC code: MMs03395580

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

OC(=O)C1NC(c2nc[nH]c2C1)/C(=C/c1ccccc1)/C

InChI:

InChI=1/C16H17N3O2/c1-10(7-11-5-3-2-4-6-11)14-15-12(17-9-18-15)8-13(19-14)16(20)21/h2-7,9,13-14,19H,8H2,1H3,(H,17,18)(H,20,21)/b10-7-/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8738 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.50582	SlogP: 2.24867	Reactive groups: 0

Topological Properties
Globularity: 0.342427	Sterimol/B1: 2.41486	Sterimol/B2: 4.51039	Sterimol/B3: 6.44119
Sterimol/B4: 7.11276	Sterimol/L: 12.0472

Surface and Volume Properties
Accessible surface: 507.979	Positive charged surface: 338.031	Negative charged surface: 169.948	Volume: 272.875
Hydrophobic surface: 363.537	Hydrophilic surface: 144.442

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.