MMsINC Database Search


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MMsINC code: MMs01729915

Type: Neutral
Formula: C₁₈H₁₅N₅O₃

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/NC(=O)c1ccc(nc1)\C=N\O)CC=C

InChI:

InChI=1/C18H15N5O3/c1-2-9-23-15-6-4-3-5-14(15)16(18(23)25)21-22-17(24)12-7-8-13(11-20-26)19-10-12/h2-8,10-11,26H,1,9H2,(H,22,24)/b20-11+,21-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.898 kcal/mol

Physical Properties
Molecular Weight: 349.35 g/mol	logS: -3.29423	SlogP: 1.5564	Reactive groups: 0

Topological Properties
Globularity: 0.0146645	Sterimol/B1: 2.097	Sterimol/B2: 2.43197	Sterimol/B3: 3.63288
Sterimol/B4: 9.18447	Sterimol/L: 18.4355

Surface and Volume Properties
Accessible surface: 618.018	Positive charged surface: 362.606	Negative charged surface: 255.412	Volume: 321.25
Hydrophobic surface: 351.022	Hydrophilic surface: 266.996

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.