MMsINC Database Search


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MMsINC code: MMs01072922

Type: Neutral
Formula: C₁₄H₁₇N₃O

SMILES:

O=C(Nc1cc(nc2c1cccc2)C)CN(C)C

InChI:

InChI=1/C14H17N3O/c1-10-8-13(16-14(18)9-17(2)3)11-6-4-5-7-12(11)15-10/h4-8H,9H2,1-3H3,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6217 kcal/mol

Physical Properties
Molecular Weight: 243.31 g/mol	logS: -2.38679	SlogP: 2.04332	Reactive groups: 0

Topological Properties
Globularity: 0.0579747	Sterimol/B1: 1.969	Sterimol/B2: 2.94891	Sterimol/B3: 3.54373
Sterimol/B4: 8.90345	Sterimol/L: 14.2983

Surface and Volume Properties
Accessible surface: 491.446	Positive charged surface: 355.611	Negative charged surface: 130.243	Volume: 246.875
Hydrophobic surface: 440.484	Hydrophilic surface: 50.962

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.