MMsINC Database Search


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MMsINC code: MMs01725082

Type: Neutral
Formula: C₁₀H₁₄N₄O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(O)C)C

InChI:

InChI=1/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.4226 kcal/mol

Physical Properties
Molecular Weight: 238.247 g/mol	logS: -0.813	SlogP: 0.1721	Reactive groups: 0

Topological Properties
Globularity: 0.0732259	Sterimol/B1: 3.11973	Sterimol/B2: 3.15417	Sterimol/B3: 4.11105
Sterimol/B4: 5.30597	Sterimol/L: 12.3713

Surface and Volume Properties
Accessible surface: 432.058	Positive charged surface: 344.181	Negative charged surface: 87.877	Volume: 214.5
Hydrophobic surface: 284.051	Hydrophilic surface: 148.007

Pharmacophoric Properties
Hydrogen bond donors: 1	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.