MMsINC Database Search


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MMsINC code: MMs03453453

Type: Neutral
Formula: C₂₀H₁₅N₅O₂

SMILES:

o1cc(c2c1nc(nc2N)N)CNc1cc2c(-c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C20H15N5O2/c21-18-16-10(9-27-19(16)25-20(22)24-18)8-23-11-5-6-13-12-3-1-2-4-14(12)17(26)15(13)7-11/h1-7,9,23H,8H2,(H4,21,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4192 kcal/mol

Physical Properties
Molecular Weight: 357.373 g/mol	logS: -7.27038	SlogP: 3.4771	Reactive groups: 0

Topological Properties
Globularity: 0.0551138	Sterimol/B1: 2.67757	Sterimol/B2: 4.15768	Sterimol/B3: 4.31462
Sterimol/B4: 4.70433	Sterimol/L: 19.3565

Surface and Volume Properties
Accessible surface: 598.609	Positive charged surface: 340.758	Negative charged surface: 242.218	Volume: 322.5
Hydrophobic surface: 337.459	Hydrophilic surface: 261.15

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.