MMsINC Database Search


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MMsINC code: MMs00128158

Type: Neutral
Formula: C₁₃H₁₇N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC=C)N1CCCC1)C

InChI:

InChI=1/C13H17N5O2/c1-3-6-18-9-10(16(2)13(20)15-11(9)19)14-12(18)17-7-4-5-8-17/h3H,1,4-8H2,2H3,(H,15,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7939 kcal/mol

Physical Properties
Molecular Weight: 275.312 g/mol	logS: -2.37208	SlogP: 1.2353	Reactive groups: 0

Topological Properties
Globularity: 0.108274	Sterimol/B1: 2.13318	Sterimol/B2: 3.02073	Sterimol/B3: 3.74518
Sterimol/B4: 7.97761	Sterimol/L: 12.9073

Surface and Volume Properties
Accessible surface: 488.652	Positive charged surface: 356.299	Negative charged surface: 132.353	Volume: 255.625
Hydrophobic surface: 286.193	Hydrophilic surface: 202.459

Pharmacophoric Properties
Hydrogen bond donors: 1	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.