MMsINC Database Search


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MMsINC code: MMs01692274

Type: Neutral
Formula: C₁₄H₁₁N₅O₂

SMILES:

O=C(NNC(=O)c1cccnc1)c1cc2nc[nH]c2cc1

InChI:

InChI=1/C14H11N5O2/c20-13(9-3-4-11-12(6-9)17-8-16-11)18-19-14(21)10-2-1-5-15-7-10/h1-8H,(H,16,17)(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4749 kcal/mol

Physical Properties
Molecular Weight: 281.275 g/mol	logS: -2.74496	SlogP: 1.0327	Reactive groups: 0

Topological Properties
Globularity: 2.83895e-07	Sterimol/B1: 2.09811	Sterimol/B2: 2.10312	Sterimol/B3: 3.34505
Sterimol/B4: 4.46892	Sterimol/L: 18.2648

Surface and Volume Properties
Accessible surface: 500.297	Positive charged surface: 312.989	Negative charged surface: 187.307	Volume: 251.25
Hydrophobic surface: 340.102	Hydrophilic surface: 160.195

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.