MMsINC Database Search


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MMsINC code: MMs00501012

Type: Neutral
Formula: C₁₄H₁₁N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc3[nH]c4c(c3nc12)cccc4)C

InChI:

InChI=1/C14H11N5O2/c1-18-12-10(13(20)19(2)14(18)21)16-9-7-5-3-4-6-8(7)15-11(9)17-12/h3-6H,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1717 kcal/mol

Physical Properties
Molecular Weight: 281.275 g/mol	logS: -3.48882	SlogP: 1.7529	Reactive groups: 0

Topological Properties
Globularity: 0.00753076	Sterimol/B1: 1.99807	Sterimol/B2: 2.373	Sterimol/B3: 2.51305
Sterimol/B4: 7.1449	Sterimol/L: 14.702

Surface and Volume Properties
Accessible surface: 480.126	Positive charged surface: 323.745	Negative charged surface: 149.974	Volume: 245.5
Hydrophobic surface: 339.17	Hydrophilic surface: 140.956

Pharmacophoric Properties
Hydrogen bond donors: 2	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.