MMsINC Database Search


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MMsINC code: MMs03836067

Type: Neutral
Formula: C₁₃H₂₀N₄O₃

SMILES:

o1nc(cc1C)C(=O)N1N(CCC1)C(=O)NCCCC

InChI:

InChI=1/C13H20N4O3/c1-3-4-6-14-13(19)17-8-5-7-16(17)12(18)11-9-10(2)20-15-11/h9H,3-8H2,1-2H3,(H,14,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6776 kcal/mol

Physical Properties
Molecular Weight: 280.328 g/mol	logS: -1.95221	SlogP: 1.55562	Reactive groups: 0

Topological Properties
Globularity: 0.0183428	Sterimol/B1: 2.66313	Sterimol/B2: 3.04862	Sterimol/B3: 3.48267
Sterimol/B4: 6.28865	Sterimol/L: 18.4204

Surface and Volume Properties
Accessible surface: 545.821	Positive charged surface: 390.782	Negative charged surface: 155.039	Volume: 267.375
Hydrophobic surface: 438.721	Hydrophilic surface: 107.1

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.