MMsINC Database Search


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MMsINC code: MMs02658121

Type: Neutral
Formula: C₁₉H₁₈N₆O

SMILES:

O=C(N\N=C\c1c2c([nH]c1C)cccc2)c1[nH]nc(c1)-c1n(ccc1)C

InChI:

InChI=1/C19H18N6O/c1-12-14(13-6-3-4-7-15(13)21-12)11-20-24-19(26)17-10-16(22-23-17)18-8-5-9-25(18)2/h3-11,21H,1-2H3,(H,22,23)(H,24,26)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5144 kcal/mol

Physical Properties
Molecular Weight: 346.394 g/mol	logS: -3.43161	SlogP: 3.32802	Reactive groups: 0

Topological Properties
Globularity: 0.0026593	Sterimol/B1: 2.23991	Sterimol/B2: 2.35831	Sterimol/B3: 2.50437
Sterimol/B4: 7.16896	Sterimol/L: 20.9049

Surface and Volume Properties
Accessible surface: 628.565	Positive charged surface: 370.856	Negative charged surface: 251.768	Volume: 330.375
Hydrophobic surface: 444.269	Hydrophilic surface: 184.296

Pharmacophoric Properties
Hydrogen bond donors: 4	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.