MMsINC Database Search


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MMsINC code: MMs00334825

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

o1c2cccnc2nc1-c1ccc(cc1)CNC(=O)CC

InChI:

InChI=1/C16H15N3O2/c1-2-14(20)18-10-11-5-7-12(8-6-11)16-19-15-13(21-16)4-3-9-17-15/h3-9H,2,10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9778 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -5.50729	SlogP: 3.1824	Reactive groups: 0

Topological Properties
Globularity: 0.038175	Sterimol/B1: 2.42057	Sterimol/B2: 3.69023	Sterimol/B3: 3.85749
Sterimol/B4: 4.35571	Sterimol/L: 18.8516

Surface and Volume Properties
Accessible surface: 544.746	Positive charged surface: 356.023	Negative charged surface: 188.723	Volume: 270.75
Hydrophobic surface: 408.835	Hydrophilic surface: 135.911

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.