MMsINC Database Search


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MMsINC code: MMs00034211

Type: Neutral
Formula: C₁₃H₁₄N₄O₃

SMILES:

O=C1NCC(=O)N2C1CN(CC2)C(=O)c1cccnc1

InChI:

InChI=1/C13H14N4O3/c18-11-7-15-12(19)10-8-16(4-5-17(10)11)13(20)9-2-1-3-14-6-9/h1-3,6,10H,4-5,7-8H2,(H,15,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.081 kcal/mol

Physical Properties
Molecular Weight: 274.28 g/mol	logS: -0.70371	SlogP: -1.1356	Reactive groups: 0

Topological Properties
Globularity: 0.113683	Sterimol/B1: 2.57688	Sterimol/B2: 3.05714	Sterimol/B3: 4.38906
Sterimol/B4: 5.90319	Sterimol/L: 13.1175

Surface and Volume Properties
Accessible surface: 458.725	Positive charged surface: 333.58	Negative charged surface: 125.145	Volume: 242.75
Hydrophobic surface: 286.852	Hydrophilic surface: 171.873

Pharmacophoric Properties
Hydrogen bond donors: 1	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.