MMsINC Database Search


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MMsINC code: MMs00130538

Type: Neutral
Formula: C₁₆H₁₆N₆O

SMILES:

O=C(Nc1ccccc1C)Cn1nc(nn1)-c1ccccc1N

InChI:

InChI=1/C16H16N6O/c1-11-6-2-5-9-14(11)18-15(23)10-22-20-16(19-21-22)12-7-3-4-8-13(12)17/h2-9H,10,17H2,1H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5455 kcal/mol

Physical Properties
Molecular Weight: 308.345 g/mol	logS: -3.79291	SlogP: 2.13582	Reactive groups: 0

Topological Properties
Globularity: 0.0830038	Sterimol/B1: 2.04673	Sterimol/B2: 4.11089	Sterimol/B3: 4.22824
Sterimol/B4: 6.64539	Sterimol/L: 16.9658

Surface and Volume Properties
Accessible surface: 562.798	Positive charged surface: 331.245	Negative charged surface: 231.554	Volume: 288.5
Hydrophobic surface: 432.74	Hydrophilic surface: 130.058

Pharmacophoric Properties
Hydrogen bond donors: 2	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.