MMsINC Database Search


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MMsINC code: MMs02679111

Type: Neutral
Formula: C₁₉H₁₈N₆O

SMILES:

O=C(Cn1nc(nn1)-c1ccc(N(C)C)cc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H18N6O/c1-24(2)14-9-7-13(8-10-14)19-21-23-25(22-19)12-18(26)16-11-20-17-6-4-3-5-15(16)17/h3-11,20H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6439 kcal/mol

Physical Properties
Molecular Weight: 346.394 g/mol	logS: -4.23169	SlogP: 3.0367	Reactive groups: 0

Topological Properties
Globularity: 0.0477333	Sterimol/B1: 2.94204	Sterimol/B2: 4.26772	Sterimol/B3: 4.47729
Sterimol/B4: 4.82574	Sterimol/L: 19.9148

Surface and Volume Properties
Accessible surface: 626.733	Positive charged surface: 379.997	Negative charged surface: 240.245	Volume: 332.5
Hydrophobic surface: 492.404	Hydrophilic surface: 134.329

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.