MMsINC Database Search


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MMsINC code: MMs01749995

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O(C)c1ccccc1CNc1ncnc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C19H18N4O/c1-12-7-8-15-14(9-12)17-18(23-15)19(22-11-21-17)20-10-13-5-3-4-6-16(13)24-2/h3-9,11,23H,10H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8915 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -4.79304	SlogP: 4.30662	Reactive groups: 0

Topological Properties
Globularity: 0.0885453	Sterimol/B1: 3.73353	Sterimol/B2: 4.5789	Sterimol/B3: 4.91972
Sterimol/B4: 6.30249	Sterimol/L: 17.175

Surface and Volume Properties
Accessible surface: 598.207	Positive charged surface: 401.257	Negative charged surface: 191.322	Volume: 312.25
Hydrophobic surface: 494.896	Hydrophilic surface: 103.311

Pharmacophoric Properties
Hydrogen bond donors: 2	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.