MMsINC Database Search


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MMsINC code: MMs00770911

Type: Neutral
Formula: C₁₀H₁₉N₃O₂

SMILES:

O=C1NCCNC1CC(=O)NCC(C)C

InChI:

InChI=1/C10H19N3O2/c1-7(2)6-13-9(14)5-8-10(15)12-4-3-11-8/h7-8,11H,3-6H2,1-2H3,(H,12,15)(H,13,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5564 kcal/mol

Physical Properties
Molecular Weight: 213.281 g/mol	logS: -0.46413	SlogP: -0.7633	Reactive groups: 0

Topological Properties
Globularity: 0.063134	Sterimol/B1: 2.1081	Sterimol/B2: 3.39303	Sterimol/B3: 4.41582
Sterimol/B4: 4.42657	Sterimol/L: 14.8264

Surface and Volume Properties
Accessible surface: 446.74	Positive charged surface: 349.08	Negative charged surface: 97.6598	Volume: 214.375
Hydrophobic surface: 289.509	Hydrophilic surface: 157.231

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.