MMsINC Database Search


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MMsINC code: MMs01747152

Type: Neutral
Formula: C₁₈H₁₇N₅O

SMILES:

O(Cc1ccccc1)c1c2nc(ccc2ccc1)\C=N\NC(N)=N

InChI:

InChI=1/C18H17N5O/c19-18(20)23-21-11-15-10-9-14-7-4-8-16(17(14)22-15)24-12-13-5-2-1-3-6-13/h1-11H,12H2,(H4,19,20,23)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6896 kcal/mol

Physical Properties
Molecular Weight: 319.368 g/mol	logS: -4.47796	SlogP: 2.89717	Reactive groups: 0

Topological Properties
Globularity: 0.0625946	Sterimol/B1: 3.61704	Sterimol/B2: 3.62021	Sterimol/B3: 6.34072
Sterimol/B4: 8.49488	Sterimol/L: 13.7616

Surface and Volume Properties
Accessible surface: 592.14	Positive charged surface: 363.496	Negative charged surface: 223.518	Volume: 311.875
Hydrophobic surface: 399.228	Hydrophilic surface: 192.912

Pharmacophoric Properties
Hydrogen bond donors: 3	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.