MMsINC Database Search


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MMsINC code: MMs02211534

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

O(c1ccc(cc1)/C(=N/Nc1ncccn1)/C)c1ccccc1

InChI:

InChI=1/C18H16N4O/c1-14(21-22-18-19-12-5-13-20-18)15-8-10-17(11-9-15)23-16-6-3-2-4-7-16/h2-13H,1H3,(H,19,20,22)/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0283 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -4.60038	SlogP: 4.105	Reactive groups: 0

Topological Properties
Globularity: 0.0467801	Sterimol/B1: 2.15915	Sterimol/B2: 2.67311	Sterimol/B3: 4.01218
Sterimol/B4: 9.47895	Sterimol/L: 16.4595

Surface and Volume Properties
Accessible surface: 576.944	Positive charged surface: 362.535	Negative charged surface: 214.409	Volume: 296.75
Hydrophobic surface: 519.922	Hydrophilic surface: 57.022

Pharmacophoric Properties
Hydrogen bond donors: 1	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.