MMsINC Database Search


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MMsINC code: MMs01754475

Type: Neutral
Formula: C₁₃H₁₃N₅O₂

SMILES:

O=C1Nc2n(nc(n2)NC(=O)C)C(C1)c1ccccc1

InChI:

InChI=1/C13H13N5O2/c1-8(19)14-12-16-13-15-11(20)7-10(18(13)17-12)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H2,14,15,16,17,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1621 kcal/mol

Physical Properties
Molecular Weight: 271.28 g/mol	logS: -3.29107	SlogP: 1.2636	Reactive groups: 0

Topological Properties
Globularity: 0.134204	Sterimol/B1: 3.48552	Sterimol/B2: 3.97722	Sterimol/B3: 3.99933
Sterimol/B4: 6.04854	Sterimol/L: 13.8466

Surface and Volume Properties
Accessible surface: 477.3	Positive charged surface: 283.287	Negative charged surface: 194.013	Volume: 243.375
Hydrophobic surface: 301.967	Hydrophilic surface: 175.333

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.