MMsINC Database Search


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MMsINC code: MMs01930033

Type: Neutral
Formula: C₁₈H₁₅N₅O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CCC(=O)Nc1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7729 kcal/mol

Physical Properties
Molecular Weight: 333.351 g/mol	logS: -4.88153	SlogP: 2.7073	Reactive groups: 0

Topological Properties
Globularity: 0.037844	Sterimol/B1: 2.2208	Sterimol/B2: 2.74354	Sterimol/B3: 3.93063
Sterimol/B4: 5.12467	Sterimol/L: 20.342

Surface and Volume Properties
Accessible surface: 588.376	Positive charged surface: 353.306	Negative charged surface: 235.069	Volume: 305.25
Hydrophobic surface: 420.124	Hydrophilic surface: 168.252

Pharmacophoric Properties
Hydrogen bond donors: 3	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.