MMsINC Database Search


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MMsINC code: MMs03883791

Type: Neutral
Formula: C₁₄H₂₀N₄O₂

SMILES:

O=C1NNC(=O)c2c1c(N(CCCCN)CC)ccc2

InChI:

InChI=1/C14H20N4O2/c1-2-18(9-4-3-8-15)11-7-5-6-10-12(11)14(20)17-16-13(10)19/h5-7H,2-4,8-9,15H2,1H3,(H,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.716 kcal/mol

Physical Properties
Molecular Weight: 276.34 g/mol	logS: -2.28742	SlogP: 0.64	Reactive groups: 0

Topological Properties
Globularity: 0.166514	Sterimol/B1: 2.43181	Sterimol/B2: 4.41486	Sterimol/B3: 5.22837
Sterimol/B4: 6.10969	Sterimol/L: 15.398

Surface and Volume Properties
Accessible surface: 508.654	Positive charged surface: 370.876	Negative charged surface: 137.777	Volume: 267.5
Hydrophobic surface: 276.015	Hydrophilic surface: 232.639

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03883792
PUBCHEM-ZINC06869924