MMsINC Database Search


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MMsINC code: MMs03389831

Type: Neutral
Formula: C₁₆H₁₅N₅O

SMILES:

O=C(N\N=C\c1cc(ccc1)C)Cn1nnc2c1cccc2

InChI:

InChI=1/C16H15N5O/c1-12-5-4-6-13(9-12)10-17-19-16(22)11-21-15-8-3-2-7-14(15)18-20-21/h2-10H,11H2,1H3,(H,19,22)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7811 kcal/mol

Physical Properties
Molecular Weight: 293.33 g/mol	logS: -3.7043	SlogP: 2.15642	Reactive groups: 0

Topological Properties
Globularity: 0.0469401	Sterimol/B1: 3.63451	Sterimol/B2: 3.94113	Sterimol/B3: 4.64451
Sterimol/B4: 4.70074	Sterimol/L: 18.0007

Surface and Volume Properties
Accessible surface: 564.246	Positive charged surface: 314.33	Negative charged surface: 249.916	Volume: 284.25
Hydrophobic surface: 427.479	Hydrophilic surface: 136.767

Pharmacophoric Properties
Hydrogen bond donors: 1	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.