MMsINC Database Search


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MMsINC code: MMs02930261

Type: Neutral
Formula: C₁₄H₁₇N₃O

SMILES:

O=C(NCc1n(ncc1)CC)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3386 kcal/mol

Physical Properties
Molecular Weight: 243.31 g/mol	logS: -2.58301	SlogP: 2.67422	Reactive groups: 0

Topological Properties
Globularity: 0.115419	Sterimol/B1: 2.18052	Sterimol/B2: 2.81357	Sterimol/B3: 4.59718
Sterimol/B4: 6.19902	Sterimol/L: 14.6803

Surface and Volume Properties
Accessible surface: 490.372	Positive charged surface: 318.203	Negative charged surface: 172.169	Volume: 250.5
Hydrophobic surface: 405.217	Hydrophilic surface: 85.155

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.