MMsINC Database Search


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MMsINC code: MMs03790668

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)c1nc(ccc1)C

InChI:

InChI=1/C18H17N3O2/c1-10-5-4-8-14(19-10)17-16-12(9-15(21-17)18(22)23)11-6-2-3-7-13(11)20-16/h2-8,15,17,20-21H,9H2,1H3,(H,22,23)/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.858 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -2.72398	SlogP: 2.65509	Reactive groups: 0

Topological Properties
Globularity: 0.074102	Sterimol/B1: 2.82935	Sterimol/B2: 3.84623	Sterimol/B3: 4.57556
Sterimol/B4: 8.52339	Sterimol/L: 12.9615

Surface and Volume Properties
Accessible surface: 539.247	Positive charged surface: 316.183	Negative charged surface: 217.648	Volume: 292.125
Hydrophobic surface: 421.915	Hydrophilic surface: 117.332

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.