MMsINC Database Search


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MMsINC code: MMs02008136

Type: Neutral
Formula: C₁₅H₁₄N₄O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2)CC

InChI:

InChI=1/C15H14N4O/c1-2-14(20)17-12-6-3-5-11(9-12)13-10-19-8-4-7-16-15(19)18-13/h3-10H,2H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7459 kcal/mol

Physical Properties
Molecular Weight: 266.304 g/mol	logS: -3.8695	SlogP: 3.0852	Reactive groups: 0

Topological Properties
Globularity: 0.0128784	Sterimol/B1: 2.34966	Sterimol/B2: 2.56498	Sterimol/B3: 3.19201
Sterimol/B4: 8.56697	Sterimol/L: 15.3627

Surface and Volume Properties
Accessible surface: 514.4	Positive charged surface: 323.029	Negative charged surface: 191.371	Volume: 257.5
Hydrophobic surface: 358.561	Hydrophilic surface: 155.839

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.