MMsINC Database Search


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MMsINC code: MMs02109551

Type: Neutral
Formula: C₁₅H₁₃N₅O

SMILES:

O=C(Nc1cccnc1)c1ncn(c1)-c1nc(ccc1)C

InChI:

InChI=1/C15H13N5O/c1-11-4-2-6-14(18-11)20-9-13(17-10-20)15(21)19-12-5-3-7-16-8-12/h2-10H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.975 kcal/mol

Physical Properties
Molecular Weight: 279.303 g/mol	logS: -1.93825	SlogP: 2.22302	Reactive groups: 0

Topological Properties
Globularity: 0.00916454	Sterimol/B1: 2.03868	Sterimol/B2: 2.45102	Sterimol/B3: 2.84839
Sterimol/B4: 6.91194	Sterimol/L: 17.4789

Surface and Volume Properties
Accessible surface: 522.191	Positive charged surface: 345.856	Negative charged surface: 176.335	Volume: 263
Hydrophobic surface: 419.267	Hydrophilic surface: 102.924

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.