MMsINC Database Search


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MMsINC code: MMs01551668

Type: Neutral
Formula: C₁₈H₁₅N₅O

SMILES:

O\N=C/1\C(=Nc2n(ncn2)C\1c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H15N5O/c1-12-7-9-13(10-8-12)15-16(22-24)17(14-5-3-2-4-6-14)23-18(21-15)19-11-20-23/h2-11,17,24H,1H3/b22-16-/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.92 kcal/mol

Physical Properties
Molecular Weight: 317.352 g/mol	logS: -5.2399	SlogP: 3.23602	Reactive groups: 0

Topological Properties
Globularity: 0.197893	Sterimol/B1: 4.19857	Sterimol/B2: 4.26545	Sterimol/B3: 5.62257
Sterimol/B4: 6.5007	Sterimol/L: 13.8096

Surface and Volume Properties
Accessible surface: 555.204	Positive charged surface: 323.222	Negative charged surface: 231.983	Volume: 301.625
Hydrophobic surface: 396.625	Hydrophilic surface: 158.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.