MMsINC Database Search


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MMsINC code: MMs00493205

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)c1ccccc1C

InChI:

InChI=1/C17H15N3O/c1-12-6-2-3-7-14(12)17(21)20-19-11-13-10-18-16-9-5-4-8-15(13)16/h2-11,18H,1H3,(H,20,21)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7672 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.30197	SlogP: 3.24022	Reactive groups: 0

Topological Properties
Globularity: 0.00296999	Sterimol/B1: 2.08438	Sterimol/B2: 2.41336	Sterimol/B3: 2.48933
Sterimol/B4: 7.24476	Sterimol/L: 16.7498

Surface and Volume Properties
Accessible surface: 529.395	Positive charged surface: 296.845	Negative charged surface: 226.685	Volume: 272.375
Hydrophobic surface: 419.77	Hydrophilic surface: 109.625

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.