MMsINC Database Search


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MMsINC code: MMs02260474

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O=C1N(Cc2c3c([nH]c2)cccc3)C(CC1)C(=O)NC

InChI:

InChI=1/C15H17N3O2/c1-16-15(20)13-6-7-14(19)18(13)9-10-8-17-12-5-3-2-4-11(10)12/h2-5,8,13,17H,6-7,9H2,1H3,(H,16,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6608 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -2.12002	SlogP: 1.6713	Reactive groups: 0

Topological Properties
Globularity: 0.0932632	Sterimol/B1: 3.34146	Sterimol/B2: 3.6318	Sterimol/B3: 4.206
Sterimol/B4: 5.36423	Sterimol/L: 15.2665

Surface and Volume Properties
Accessible surface: 501.178	Positive charged surface: 336.03	Negative charged surface: 160.242	Volume: 262.25
Hydrophobic surface: 384.416	Hydrophilic surface: 116.762

Pharmacophoric Properties
Hydrogen bond donors: 2	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.