MMsINC Database Search


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MMsINC code: MMs00128635

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O=C(Nc1c(cc(cc1C)C)C)c1nccnc1

InChI:

InChI=1/C14H15N3O/c1-9-6-10(2)13(11(3)7-9)17-14(18)12-8-15-4-5-16-12/h4-8H,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9007 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -1.78637	SlogP: 2.65416	Reactive groups: 0

Topological Properties
Globularity: 0.0508348	Sterimol/B1: 3.04722	Sterimol/B2: 3.14166	Sterimol/B3: 4.27288
Sterimol/B4: 5.07088	Sterimol/L: 15.0948

Surface and Volume Properties
Accessible surface: 475.844	Positive charged surface: 334.741	Negative charged surface: 141.103	Volume: 240.75
Hydrophobic surface: 418.923	Hydrophilic surface: 56.921

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.