MMsINC Database Search


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MMsINC code: MMs00035193

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O=C1N2C(CNCC2)C(=O)NC1Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H18N4O2/c21-15-14-9-17-5-6-20(14)16(22)13(19-15)7-10-8-18-12-4-2-1-3-11(10)12/h1-4,8,13-14,17-18H,5-7,9H2,(H,19,21)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.871 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -2.01358	SlogP: 0.00917	Reactive groups: 0

Topological Properties
Globularity: 0.0808118	Sterimol/B1: 2.34802	Sterimol/B2: 2.38429	Sterimol/B3: 4.54701
Sterimol/B4: 6.54727	Sterimol/L: 14.9727

Surface and Volume Properties
Accessible surface: 508.669	Positive charged surface: 342.977	Negative charged surface: 161.544	Volume: 276.875
Hydrophobic surface: 354.719	Hydrophilic surface: 153.95

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.