MMsINC Database Search


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MMsINC code: MMs02362414

Type: Neutral
Formula: C₁₂H₁₈N₄O₂

SMILES:

O=C(NCC(CNC(=O)N)(C)c1ccccc1)N

InChI:

InChI=1/C12H18N4O2/c1-12(7-15-10(13)17,8-16-11(14)18)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H3,13,15,17)(H3,14,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.30732 kcal/mol

Physical Properties
Molecular Weight: 250.302 g/mol	logS: -1.7358	SlogP: 0.2809	Reactive groups: 0

Topological Properties
Globularity: 0.200057	Sterimol/B1: 2.32801	Sterimol/B2: 2.90219	Sterimol/B3: 5.65869
Sterimol/B4: 7.82874	Sterimol/L: 13.2081

Surface and Volume Properties
Accessible surface: 471.513	Positive charged surface: 300.845	Negative charged surface: 170.668	Volume: 241.25
Hydrophobic surface: 227.374	Hydrophilic surface: 244.139

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.