MMsINC Database Search


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MMsINC code: MMs02664414

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

O=C(N\N=C\c1cccnc1)c1cc2cc(ccc2nc1C)C

InChI:

InChI=1/C18H16N4O/c1-12-5-6-17-15(8-12)9-16(13(2)21-17)18(23)22-20-11-14-4-3-7-19-10-14/h3-11H,1-2H3,(H,22,23)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.023 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -3.65586	SlogP: 3.01054	Reactive groups: 0

Topological Properties
Globularity: 0.00412535	Sterimol/B1: 2.23494	Sterimol/B2: 2.242	Sterimol/B3: 2.51783
Sterimol/B4: 8.64205	Sterimol/L: 18.4448

Surface and Volume Properties
Accessible surface: 577.18	Positive charged surface: 374.05	Negative charged surface: 198.142	Volume: 295.625
Hydrophobic surface: 479.476	Hydrophilic surface: 97.704

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.