MMsINC Database Search


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MMsINC code: MMs02099912

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C1NC(=NC(=C1)c1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C16H13N3O/c1-11-4-6-12(7-5-11)16-18-14(9-15(20)19-16)13-3-2-8-17-10-13/h2-10H,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3287 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -3.71698	SlogP: 2.30752	Reactive groups: 0

Topological Properties
Globularity: 0.00350179	Sterimol/B1: 2.10333	Sterimol/B2: 2.51211	Sterimol/B3: 3.5842
Sterimol/B4: 7.23859	Sterimol/L: 15.4717

Surface and Volume Properties
Accessible surface: 491.106	Positive charged surface: 287.351	Negative charged surface: 203.755	Volume: 255.375
Hydrophobic surface: 394.105	Hydrophilic surface: 97.001

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.