MMsINC Database Search


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MMsINC code: MMs00434398

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

Oc1ccc(cc1)\C=N\Nc1cc(nc2c1cccc2C)C

InChI:

InChI=1/C18H17N3O/c1-12-4-3-5-16-17(10-13(2)20-18(12)16)21-19-11-14-6-8-15(22)9-7-14/h3-11,22H,1-2H3,(H,20,21)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0744 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -3.70736	SlogP: 4.00324	Reactive groups: 0

Topological Properties
Globularity: 0.00531424	Sterimol/B1: 2.11073	Sterimol/B2: 2.55871	Sterimol/B3: 4.889
Sterimol/B4: 5.70112	Sterimol/L: 17.5853

Surface and Volume Properties
Accessible surface: 562.818	Positive charged surface: 340.919	Negative charged surface: 216.589	Volume: 293
Hydrophobic surface: 466.333	Hydrophilic surface: 96.485

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.