MMsINC Database Search


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MMsINC code: MMs00759008

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O=C(Nc1ccc(cc1)CCCC)c1nccnc1

InChI:

InChI=1/C15H17N3O/c1-2-3-4-12-5-7-13(8-6-12)18-15(19)14-11-16-9-10-17-14/h5-11H,2-4H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3194 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -3.01109	SlogP: 3.07147	Reactive groups: 0

Topological Properties
Globularity: 0.0351124	Sterimol/B1: 2.45872	Sterimol/B2: 3.04295	Sterimol/B3: 4.41427
Sterimol/B4: 4.95291	Sterimol/L: 18.4248

Surface and Volume Properties
Accessible surface: 519.747	Positive charged surface: 379.143	Negative charged surface: 140.604	Volume: 260.625
Hydrophobic surface: 422.394	Hydrophilic surface: 97.353

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.