MMsINC Database Search


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MMsINC code: MMs01931523

Type: Neutral
Formula: C₁₆H₁₆N₄O

SMILES:

O=C(NCc1ncccc1)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H16N4O/c21-16(18-11-12-5-3-4-10-17-12)9-8-15-19-13-6-1-2-7-14(13)20-15/h1-7,10H,8-9,11H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8233 kcal/mol

Physical Properties
Molecular Weight: 280.331 g/mol	logS: -2.3886	SlogP: 2.47327	Reactive groups: 0

Topological Properties
Globularity: 0.0453406	Sterimol/B1: 3.38241	Sterimol/B2: 3.53082	Sterimol/B3: 4.12213
Sterimol/B4: 4.82811	Sterimol/L: 18.2328

Surface and Volume Properties
Accessible surface: 558.311	Positive charged surface: 368.457	Negative charged surface: 189.855	Volume: 273.75
Hydrophobic surface: 448.438	Hydrophilic surface: 109.873

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.