MMsINC Database Search


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MMsINC code: MMs00839990

Type: Neutral
Formula: C₁₈H₁₅N₅O₂

SMILES:

O=C1N(Cc2ccccc2)C(=O)Nc2nc3cc(N)c(cc3nc12)C

InChI:

InChI=1/C18H15N5O2/c1-10-7-13-14(8-12(10)19)21-16-15(20-13)17(24)23(18(25)22-16)9-11-5-3-2-4-6-11/h2-8H,9,19H2,1H3,(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4797 kcal/mol

Physical Properties
Molecular Weight: 333.351 g/mol	logS: -3.24454	SlogP: 2.97472	Reactive groups: 0

Topological Properties
Globularity: 0.0612847	Sterimol/B1: 2.86979	Sterimol/B2: 3.82523	Sterimol/B3: 4.02653
Sterimol/B4: 6.32048	Sterimol/L: 16.0446

Surface and Volume Properties
Accessible surface: 554.512	Positive charged surface: 336.665	Negative charged surface: 217.847	Volume: 300.375
Hydrophobic surface: 348.3	Hydrophilic surface: 206.212

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.