MMsINC Database Search


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MMsINC code: MMs02794771

Type: Neutral
Formula: C₁₇H₁₄N₄O

SMILES:

O=C(N)c1ccccc1Nc1ncnc(c1)-c1ccccc1

InChI:

InChI=1/C17H14N4O/c18-17(22)13-8-4-5-9-14(13)21-16-10-15(19-11-20-16)12-6-2-1-3-7-12/h1-11H,(H2,18,22)(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0548 kcal/mol

Physical Properties
Molecular Weight: 290.326 g/mol	logS: -4.86662	SlogP: 2.9861	Reactive groups: 0

Topological Properties
Globularity: 0.208788	Sterimol/B1: 2.72036	Sterimol/B2: 4.14812	Sterimol/B3: 5.3402
Sterimol/B4: 8.03342	Sterimol/L: 13.0599

Surface and Volume Properties
Accessible surface: 514.673	Positive charged surface: 308.349	Negative charged surface: 200.789	Volume: 277.75
Hydrophobic surface: 345.699	Hydrophilic surface: 168.974

Pharmacophoric Properties
Hydrogen bond donors: 2	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.