MMsINC Database Search


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MMsINC code: MMs00434379

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

Oc1cc(ccc1)\C=N\Nc1cc(nc2c1cc(cc2)C)C

InChI:

InChI=1/C18H17N3O/c1-12-6-7-17-16(8-12)18(9-13(2)20-17)21-19-11-14-4-3-5-15(22)10-14/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)=83.9636 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.02081	SlogP: 4.00324	Reactive groups: 0

Topological Properties
Globularity: 0.00586305	Sterimol/B1: 2.07735	Sterimol/B2: 2.14167	Sterimol/B3: 2.51489
Sterimol/B4: 9.30303	Sterimol/L: 16.4458

Surface and Volume Properties
Accessible surface: 566.335	Positive charged surface: 340.944	Negative charged surface: 220.081	Volume: 291.125
Hydrophobic surface: 463.075	Hydrophilic surface: 103.26

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.