MMsINC Database Search


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MMsINC code: MMs01395103

Type: Neutral
Formula: C₁₅H₁₃N₅O₂

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)c1ccc(NC(=O)N)cc1

InChI:

InChI=1/C15H13N5O2/c16-14(22)17-10-7-5-9(6-8-10)13(21)20-15-18-11-3-1-2-4-12(11)19-15/h1-8H,(H3,16,17,22)(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5388 kcal/mol

Physical Properties
Molecular Weight: 295.302 g/mol	logS: -4.52561	SlogP: 2.3058	Reactive groups: 0

Topological Properties
Globularity: 0.00323254	Sterimol/B1: 2.37754	Sterimol/B2: 2.69586	Sterimol/B3: 3.08802
Sterimol/B4: 4.77476	Sterimol/L: 18.9041

Surface and Volume Properties
Accessible surface: 531.374	Positive charged surface: 308.092	Negative charged surface: 223.281	Volume: 265.5
Hydrophobic surface: 308.151	Hydrophilic surface: 223.223

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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.