MMsINC Database Search


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MMsINC code: MMs00596898

Type: Neutral
Formula: C₁₅H₁₅N₅O

SMILES:

O=C(N\N=C\c1c2c([nH]c1C)cccc2)c1[nH]nc(c1)C

InChI:

InChI=1/C15H15N5O/c1-9-7-14(19-18-9)15(21)20-16-8-12-10(2)17-13-6-4-3-5-11(12)13/h3-8,17H,1-2H3,(H,18,19)(H,20,21)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8555 kcal/mol

Physical Properties
Molecular Weight: 281.319 g/mol	logS: -3.04379	SlogP: 2.27174	Reactive groups: 0

Topological Properties
Globularity: 0.00414295	Sterimol/B1: 2.5116	Sterimol/B2: 2.51342	Sterimol/B3: 4.41582
Sterimol/B4: 5.27446	Sterimol/L: 18.2606

Surface and Volume Properties
Accessible surface: 534.889	Positive charged surface: 315.28	Negative charged surface: 213.611	Volume: 269.625
Hydrophobic surface: 374.968	Hydrophilic surface: 159.921

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.