MMsINC Database Search


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MMsINC code: MMs02268796

Type: Neutral
Formula: C₁₃H₁₃N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)Cc1ccncc1)C

InChI:

InChI=1/C13H13N5O2/c1-17-11-10(12(19)18(2)13(17)20)15-9(16-11)7-8-3-5-14-6-4-8/h3-6H,7H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.0555 kcal/mol

Physical Properties
Molecular Weight: 271.28 g/mol	logS: -1.17093	SlogP: 1.03727	Reactive groups: 0

Topological Properties
Globularity: 0.089326	Sterimol/B1: 2.05714	Sterimol/B2: 3.67138	Sterimol/B3: 4.1758
Sterimol/B4: 7.0057	Sterimol/L: 13.7488

Surface and Volume Properties
Accessible surface: 483.628	Positive charged surface: 378.477	Negative charged surface: 105.151	Volume: 247.125
Hydrophobic surface: 350.246	Hydrophilic surface: 133.382

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.