MMsINC Database Search


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MMsINC code: MMs01689707

Type: Neutral
Formula: C₁₈H₁₅N₅O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CCC(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H15N5O2/c24-16(23-18-20-13-7-3-4-8-14(13)21-18)10-9-15-19-12-6-2-1-5-11(12)17(25)22-15/h1-8H,9-10H2,(H,19,22,25)(H2,20,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9651 kcal/mol

Physical Properties
Molecular Weight: 333.351 g/mol	logS: -4.97316	SlogP: 2.7552	Reactive groups: 0

Topological Properties
Globularity: 0.00303143	Sterimol/B1: 2.37349	Sterimol/B2: 2.37708	Sterimol/B3: 3.54747
Sterimol/B4: 5.66843	Sterimol/L: 19.9599

Surface and Volume Properties
Accessible surface: 587.291	Positive charged surface: 353.83	Negative charged surface: 233.461	Volume: 306.75
Hydrophobic surface: 408.378	Hydrophilic surface: 178.913

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.