MMsINC Database Search


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MMsINC code: MMs00503679

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O=C(N\N=C\C(=C/c1ccccc1)\C)c1cc2[nH]c(nc2cc1)C

InChI:

InChI=1/C19H18N4O/c1-13(10-15-6-4-3-5-7-15)12-20-23-19(24)16-8-9-17-18(11-16)22-14(2)21-17/h3-12H,1-2H3,(H,21,22)(H,23,24)/b13-10+,20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.425 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -4.47291	SlogP: 3.69042	Reactive groups: 0

Topological Properties
Globularity: 0.00958752	Sterimol/B1: 2.64584	Sterimol/B2: 2.88922	Sterimol/B3: 3.26095
Sterimol/B4: 4.57498	Sterimol/L: 21.5644

Surface and Volume Properties
Accessible surface: 610.717	Positive charged surface: 363.237	Negative charged surface: 247.48	Volume: 315.375
Hydrophobic surface: 486.924	Hydrophilic surface: 123.793

Pharmacophoric Properties
Hydrogen bond donors: 3	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.