MMsINC Database Search


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MMsINC code: MMs01058846

Type: Neutral
Formula: C₁₉H₁₅N₅O

SMILES:

O=C(NCc1cccnc1)c1ccc(-n2c3ncccc3nc2)cc1

InChI:

InChI=1/C19H15N5O/c25-19(22-12-14-3-1-9-20-11-14)15-5-7-16(8-6-15)24-13-23-17-4-2-10-21-18(17)24/h1-11,13H,12H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3972 kcal/mol

Physical Properties
Molecular Weight: 329.363 g/mol	logS: -4.15726	SlogP: 3.0119	Reactive groups: 0

Topological Properties
Globularity: 0.0400272	Sterimol/B1: 2.74979	Sterimol/B2: 2.97482	Sterimol/B3: 3.97218
Sterimol/B4: 6.99289	Sterimol/L: 17.6943

Surface and Volume Properties
Accessible surface: 593.088	Positive charged surface: 387.812	Negative charged surface: 205.276	Volume: 313.375
Hydrophobic surface: 495.643	Hydrophilic surface: 97.445

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.