MMsINC Database Search


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MMsINC code: MMs01844013

Type: Neutral
Formula: C₁₇H₁₃N₅O

SMILES:

O=C/1N=C2N(N=C3CCC=C3N2)\C\1=C/c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H13N5O/c23-16-15(8-10-9-18-12-5-2-1-4-11(10)12)22-17(20-16)19-13-6-3-7-14(13)21-22/h1-2,4-6,8-9,18H,3,7H2,(H,19,20,23)/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7254 kcal/mol

Physical Properties
Molecular Weight: 303.325 g/mol	logS: -3.92936	SlogP: 2.3439	Reactive groups: 0

Topological Properties
Globularity: 0.067184	Sterimol/B1: 2.1899	Sterimol/B2: 4.52264	Sterimol/B3: 4.55548
Sterimol/B4: 6.52799	Sterimol/L: 14.3266

Surface and Volume Properties
Accessible surface: 511.541	Positive charged surface: 303.903	Negative charged surface: 202.634	Volume: 278.125
Hydrophobic surface: 332.865	Hydrophilic surface: 178.676

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.