MMsINC Database Search


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MMsINC code: MMs02817327

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(Nc1c2c(nc(cc2)C)c2nc(ccc2c1)C)C

InChI:

InChI=1/C16H15N3O/c1-9-4-6-12-8-14(19-11(3)20)13-7-5-10(2)18-16(13)15(12)17-9/h4-8H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2219 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.39819	SlogP: 3.35824	Reactive groups: 0

Topological Properties
Globularity: 0.0180977	Sterimol/B1: 2.49853	Sterimol/B2: 2.55249	Sterimol/B3: 3.59149
Sterimol/B4: 8.42397	Sterimol/L: 13.8323

Surface and Volume Properties
Accessible surface: 508.364	Positive charged surface: 307.99	Negative charged surface: 189.189	Volume: 260.375
Hydrophobic surface: 433.89	Hydrophilic surface: 74.474

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.