MMsINC Database Search


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MMsINC code: MMs01738652

Type: Neutral
Formula: C₁₈H₁₅N₅O₂

SMILES:

O=C1N(c2ccccc2C)C(=O)Nc2nc3cc(N)c(cc3nc12)C

InChI:

InChI=1/C18H15N5O2/c1-9-5-3-4-6-14(9)23-17(24)15-16(22-18(23)25)21-13-8-11(19)10(2)7-12(13)20-15/h3-8H,19H2,1-2H3,(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.778 kcal/mol

Physical Properties
Molecular Weight: 333.351 g/mol	logS: -3.46097	SlogP: 3.02114	Reactive groups: 0

Topological Properties
Globularity: 0.0632867	Sterimol/B1: 2.23112	Sterimol/B2: 4.22491	Sterimol/B3: 4.43815
Sterimol/B4: 6.22013	Sterimol/L: 17.0774

Surface and Volume Properties
Accessible surface: 548.707	Positive charged surface: 321.011	Negative charged surface: 227.696	Volume: 301.25
Hydrophobic surface: 352.865	Hydrophilic surface: 195.842

Pharmacophoric Properties
Hydrogen bond donors: 2	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.