MMsINC Database Search


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MMsINC code: MMs00138877

Type: Neutral
Formula: C₁₂H₁₃N₅O₃

SMILES:

o1cccc1CNc1nc2N(C)C(=O)NC(=O)c2n1C

InChI:

InChI=1/C12H13N5O3/c1-16-8-9(17(2)12(19)15-10(8)18)14-11(16)13-6-7-4-3-5-20-7/h3-5H,6H2,1-2H3,(H,13,14)(H,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.7993 kcal/mol

Physical Properties
Molecular Weight: 275.268 g/mol	logS: -2.71199	SlogP: 1.5504	Reactive groups: 0

Topological Properties
Globularity: 0.0375571	Sterimol/B1: 2.10608	Sterimol/B2: 3.03442	Sterimol/B3: 3.47096
Sterimol/B4: 7.39628	Sterimol/L: 15.2448

Surface and Volume Properties
Accessible surface: 493.976	Positive charged surface: 333.105	Negative charged surface: 160.871	Volume: 242
Hydrophobic surface: 319.937	Hydrophilic surface: 174.039

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.