MMsINC Database Search


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MMsINC code: MMs00890717

Type: Neutral
Formula: C₁₉H₁₅N₅O₃

SMILES:

O=C1N2C(=Nc3n(C)c(cc13)C(=O)Nc1ccc(cc1)C(=O)N)C=CC=C2

InChI:

InChI=1/C19H15N5O3/c1-23-14(18(26)21-12-7-5-11(6-8-12)16(20)25)10-13-17(23)22-15-4-2-3-9-24(15)19(13)27/h2-10H,1H3,(H2,20,25)(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3983 kcal/mol

Physical Properties
Molecular Weight: 361.361 g/mol	logS: -4.03621	SlogP: 2.3048	Reactive groups: 0

Topological Properties
Globularity: 0.00685596	Sterimol/B1: 2.00199	Sterimol/B2: 2.30701	Sterimol/B3: 2.90478
Sterimol/B4: 7.05395	Sterimol/L: 20.0713

Surface and Volume Properties
Accessible surface: 596.234	Positive charged surface: 338.096	Negative charged surface: 258.138	Volume: 322.25
Hydrophobic surface: 399.132	Hydrophilic surface: 197.102

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.