MMsINC Database Search


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MMsINC code: MMs01752075

Type: Neutral
Formula: C₁₇H₁₅N₅O

SMILES:

o1cccc1CNc1ncnc2n(ncc12)-c1cc(ccc1)C

InChI:

InChI=1/C17H15N5O/c1-12-4-2-5-13(8-12)22-17-15(10-21-22)16(19-11-20-17)18-9-14-6-3-7-23-14/h2-8,10-11H,9H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0614 kcal/mol

Physical Properties
Molecular Weight: 305.341 g/mol	logS: -5.15394	SlogP: 3.59542	Reactive groups: 0

Topological Properties
Globularity: 0.0263828	Sterimol/B1: 2.44494	Sterimol/B2: 2.92159	Sterimol/B3: 3.77111
Sterimol/B4: 6.99555	Sterimol/L: 17.9096

Surface and Volume Properties
Accessible surface: 567.679	Positive charged surface: 345.248	Negative charged surface: 216.895	Volume: 291.125
Hydrophobic surface: 469.842	Hydrophilic surface: 97.837

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.