MMsINC Database Search


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MMsINC code: MMs02701305

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O1CCOC1CN(C)c1ncnc2c3c([nH]c12)cccc3C

InChI:

InChI=1/C16H18N4O2/c1-10-4-3-5-11-13(10)14-15(19-11)16(18-9-17-14)20(2)8-12-21-6-7-22-12/h3-5,9,12,19H,6-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.774 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -3.42056	SlogP: 2.22862	Reactive groups: 0

Topological Properties
Globularity: 0.0432913	Sterimol/B1: 3.14825	Sterimol/B2: 3.91643	Sterimol/B3: 4.25211
Sterimol/B4: 6.21453	Sterimol/L: 15.2667

Surface and Volume Properties
Accessible surface: 523.39	Positive charged surface: 396.189	Negative charged surface: 121.524	Volume: 282.375
Hydrophobic surface: 425.706	Hydrophilic surface: 97.684

Pharmacophoric Properties
Hydrogen bond donors: 1	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.