MMsINC Database Search


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MMsINC code: MMs01746984

Type: Neutral
Formula: C₁₈H₁₅N₅O

SMILES:

O=C(Nc1nn(c2nc3c(cc12)cccc3)CC)c1cccnc1

InChI:

InChI=1/C18H15N5O/c1-2-23-17-14(10-12-6-3-4-8-15(12)20-17)16(22-23)21-18(24)13-7-5-9-19-11-13/h3-11H,2H2,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8325 kcal/mol

Physical Properties
Molecular Weight: 317.352 g/mol	logS: -4.73753	SlogP: 3.5181	Reactive groups: 0

Topological Properties
Globularity: 0.0145485	Sterimol/B1: 2.0574	Sterimol/B2: 2.49011	Sterimol/B3: 3.43512
Sterimol/B4: 9.64048	Sterimol/L: 16.9755

Surface and Volume Properties
Accessible surface: 577.381	Positive charged surface: 370.899	Negative charged surface: 195.099	Volume: 300.375
Hydrophobic surface: 465.179	Hydrophilic surface: 112.202

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.