MMsINC Database Search


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MMsINC code: MMs03252672

Type: Neutral
Formula: C₁₀H₁₇N₃O₃

SMILES:

O=C1NC(=O)CN(C1)C(CC(C)C)C(=O)N

InChI:

InChI=1/C10H17N3O3/c1-6(2)3-7(10(11)16)13-4-8(14)12-9(15)5-13/h6-7H,3-5H2,1-2H3,(H2,11,16)(H,12,14,15)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.996 kcal/mol

Physical Properties
Molecular Weight: 227.264 g/mol	logS: -2.03513	SlogP: -1.1552	Reactive groups: 0

Topological Properties
Globularity: 0.266928	Sterimol/B1: 2.23792	Sterimol/B2: 3.63957	Sterimol/B3: 5.10318
Sterimol/B4: 5.77369	Sterimol/L: 10.9307

Surface and Volume Properties
Accessible surface: 421.71	Positive charged surface: 276.754	Negative charged surface: 144.955	Volume: 210.75
Hydrophobic surface: 167.695	Hydrophilic surface: 254.015

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