MMsINC Database Search


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MMsINC code: MMs01240660

Type: Neutral
Formula: C₁₆H₁₂N₄O

SMILES:

O=C1N(c2c3c1cccc3ccc2)CNc1ncccn1

InChI:

InChI=1/C16H12N4O/c21-15-12-6-1-4-11-5-2-7-13(14(11)12)20(15)10-19-16-17-8-3-9-18-16/h1-9H,10H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9324 kcal/mol

Physical Properties
Molecular Weight: 276.299 g/mol	logS: -4.28216	SlogP: 2.6596	Reactive groups: 0

Topological Properties
Globularity: 0.0535311	Sterimol/B1: 3.26314	Sterimol/B2: 3.5305	Sterimol/B3: 3.70901
Sterimol/B4: 6.64812	Sterimol/L: 15.6762

Surface and Volume Properties
Accessible surface: 502.775	Positive charged surface: 316.128	Negative charged surface: 175.827	Volume: 256.625
Hydrophobic surface: 405.847	Hydrophilic surface: 96.928

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.