MMsINC Database Search


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MMsINC code: MMs02802869

Type: Neutral
Formula: C₁₇H₁₄N₄O

SMILES:

O=C1N(C(c2c1[nH]nc2C)c1ccccc1)c1ncccc1

InChI:

InChI=1/C17H14N4O/c1-11-14-15(20-19-11)17(22)21(13-9-5-6-10-18-13)16(14)12-7-3-2-4-8-12/h2-10,16H,1H3,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4924 kcal/mol

Physical Properties
Molecular Weight: 290.326 g/mol	logS: -3.09465	SlogP: 2.95842	Reactive groups: 0

Topological Properties
Globularity: 0.171291	Sterimol/B1: 2.44685	Sterimol/B2: 4.84294	Sterimol/B3: 5.29741
Sterimol/B4: 6.29185	Sterimol/L: 13.5142

Surface and Volume Properties
Accessible surface: 501.14	Positive charged surface: 304.589	Negative charged surface: 196.551	Volume: 275.5
Hydrophobic surface: 392.772	Hydrophilic surface: 108.368

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.