MMsINC Database Search


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MMsINC code: MMs02635377

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O=C1c2c(-c3nn(c4c3c1ccc4)CC(=O)NCC)cccc2

InChI:

InChI=1/C18H15N3O2/c1-2-19-15(22)10-21-14-9-5-8-13-16(14)17(20-21)11-6-3-4-7-12(11)18(13)23/h3-9H,2,10H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2015 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -4.88388	SlogP: 2.6502	Reactive groups: 0

Topological Properties
Globularity: 0.0437406	Sterimol/B1: 2.60719	Sterimol/B2: 4.02503	Sterimol/B3: 4.46709
Sterimol/B4: 7.03227	Sterimol/L: 16.3246

Surface and Volume Properties
Accessible surface: 544.829	Positive charged surface: 333.14	Negative charged surface: 206.223	Volume: 287
Hydrophobic surface: 422.171	Hydrophilic surface: 122.658

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.