MMsINC Database Search


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MMsINC code: MMs03406316

Type: Neutral
Formula: C₁₆H₁₄N₄O

SMILES:

O=C1Nc2c(nccc2C=C)N(c2ncccc12)C1CC1

InChI:

InChI=1/C16H14N4O/c1-2-10-7-9-18-15-13(10)19-16(21)12-4-3-8-17-14(12)20(15)11-5-6-11/h2-4,7-9,11H,1,5-6H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.333 kcal/mol

Physical Properties
Molecular Weight: 278.315 g/mol	logS: -2.9025	SlogP: 2.9858	Reactive groups: 0

Topological Properties
Globularity: 0.162302	Sterimol/B1: 3.72606	Sterimol/B2: 3.7891	Sterimol/B3: 4.5798
Sterimol/B4: 5.68197	Sterimol/L: 12.7671

Surface and Volume Properties
Accessible surface: 493.025	Positive charged surface: 306.811	Negative charged surface: 186.214	Volume: 265.75
Hydrophobic surface: 349.395	Hydrophilic surface: 143.63

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.