MMsINC Database Search


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MMsINC code: MMs01728285

Type: Neutral
Formula: C₁₅H₁₄N₄O

SMILES:

O=C1Nc2c(nccc2C)N(c2ncccc12)C1CC1

InChI:

InChI=1/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.482 kcal/mol

Physical Properties
Molecular Weight: 266.304 g/mol	logS: -2.27973	SlogP: 2.65122	Reactive groups: 0

Topological Properties
Globularity: 0.199679	Sterimol/B1: 3.50544	Sterimol/B2: 3.94765	Sterimol/B3: 4.2443
Sterimol/B4: 6.06862	Sterimol/L: 11.8087

Surface and Volume Properties
Accessible surface: 473.876	Positive charged surface: 314.787	Negative charged surface: 159.089	Volume: 252.375
Hydrophobic surface: 368.615	Hydrophilic surface: 105.261

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.