MMsINC Database Search


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MMsINC code: MMs00291111

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O=NN1C2CCCc3c2n(CC1)c1c3cc(cc1)C

InChI:

InChI=1/C15H17N3O/c1-10-5-6-13-12(9-10)11-3-2-4-14-15(11)17(13)7-8-18(14)16-19/h5-6,9,14H,2-4,7-8H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9022 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -3.10573	SlogP: 3.68599	Reactive groups: 0

Topological Properties
Globularity: 0.0575953	Sterimol/B1: 2.76205	Sterimol/B2: 3.20049	Sterimol/B3: 4.73513
Sterimol/B4: 5.03694	Sterimol/L: 13.493

Surface and Volume Properties
Accessible surface: 463.22	Positive charged surface: 299.179	Negative charged surface: 158.134	Volume: 249.25
Hydrophobic surface: 457.818	Hydrophilic surface: 5.402

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.