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MMsINC code: MMs01892785

Type: Ionized
Formula: C₁₄H₁₂N₅O₂-

SMILES:

O=C([O-])C(Nc1ncnc2[nH]cnc12)Cc1ccccc1

InChI:

InChI=1/C14H13N5O2/c20-14(21)10(6-9-4-2-1-3-5-9)19-13-11-12(16-7-15-11)17-8-18-13/h1-5,7-8,10H,6H2,(H,20,21)(H2,15,16,17,18,19)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6205 kcal/mol

Physical Properties
Molecular Weight: 282.283 g/mol	logS: -3.66532	SlogP: 0.12597	Reactive groups: 0

Topological Properties
Globularity: 0.171381	Sterimol/B1: 2.53795	Sterimol/B2: 3.25142	Sterimol/B3: 4.22573
Sterimol/B4: 8.53839	Sterimol/L: 12.4706

Surface and Volume Properties
Accessible surface: 483.07	Positive charged surface: 310.467	Negative charged surface: 172.604	Volume: 257.625
Hydrophobic surface: 293.504	Hydrophilic surface: 189.566

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01892784
IBS-ZINC04783142