MMsINC Database Search


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MMsINC code: MMs03792154

Type: Neutral
Formula: C₁₉H₁₅N₅O

SMILES:

O=C(Nc1cc2[nH]c(nc2cc1)-c1ncccc1)c1ccc(N)cc1

InChI:

InChI=1/C19H15N5O/c20-13-6-4-12(5-7-13)19(25)22-14-8-9-15-17(11-14)24-18(23-15)16-3-1-2-10-21-16/h1-11H,20H2,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7746 kcal/mol

Physical Properties
Molecular Weight: 329.363 g/mol	logS: -4.89177	SlogP: 3.4594	Reactive groups: 0

Topological Properties
Globularity: 0.00780683	Sterimol/B1: 2.60496	Sterimol/B2: 2.81192	Sterimol/B3: 4.11429
Sterimol/B4: 4.81733	Sterimol/L: 20.7835

Surface and Volume Properties
Accessible surface: 592.644	Positive charged surface: 363.323	Negative charged surface: 229.32	Volume: 310.125
Hydrophobic surface: 440.751	Hydrophilic surface: 151.893

Pharmacophoric Properties
Hydrogen bond donors: 4	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.