MMsINC Database Search


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MMsINC code: MMs01868502

Type: Neutral
Formula: C₁₆H₁₈N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc(cc3)C)cc12)C)C(C)C

InChI:

InChI=1/C16H18N4O/c1-9(2)16(21)18-14-12-8-11-7-10(3)5-6-13(11)17-15(12)20(4)19-14/h5-9H,1-4H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3469 kcal/mol

Physical Properties
Molecular Weight: 282.347 g/mol	logS: -4.78538	SlogP: 3.38362	Reactive groups: 0

Topological Properties
Globularity: 0.0205678	Sterimol/B1: 2.36763	Sterimol/B2: 2.68927	Sterimol/B3: 3.32243
Sterimol/B4: 8.46476	Sterimol/L: 16.1927

Surface and Volume Properties
Accessible surface: 542.168	Positive charged surface: 365.952	Negative charged surface: 164.993	Volume: 281.625
Hydrophobic surface: 436.577	Hydrophilic surface: 105.591

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.