MMsINC Database Search


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MMsINC code: MMs00704452

Type: Neutral
Formula: C₁₃H₁₃N₅O₄

SMILES:

o1cccc1CNC(=O)Cn1c2c(nc1)N(C)C(=O)NC2=O

InChI:

InChI=1/C13H13N5O4/c1-17-11-10(12(20)16-13(17)21)18(7-15-11)6-9(19)14-5-8-3-2-4-22-8/h2-4,7H,5-6H2,1H3,(H,14,19)(H,16,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.3723 kcal/mol

Physical Properties
Molecular Weight: 303.278 g/mol	logS: -2.48636	SlogP: 0.6249	Reactive groups: 0

Topological Properties
Globularity: 0.0385196	Sterimol/B1: 2.58504	Sterimol/B2: 3.98318	Sterimol/B3: 4.22388
Sterimol/B4: 4.81602	Sterimol/L: 17.1024

Surface and Volume Properties
Accessible surface: 526	Positive charged surface: 343.747	Negative charged surface: 182.253	Volume: 261.5
Hydrophobic surface: 329.433	Hydrophilic surface: 196.567

Pharmacophoric Properties
Hydrogen bond donors: 2	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.