MMsINC Database Search


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MMsINC code: MMs02983419

Type: Neutral
Formula: C₇H₁₁N₃O₃

SMILES:

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

InChI:

InChI=1/C7H11N3O3/c1-4(7(8)13)10-2-5(11)9-6(12)3-10/h4H,2-3H2,1H3,(H2,8,13)(H,9,11,12)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0702 kcal/mol

Physical Properties
Molecular Weight: 185.183 g/mol	logS: -0.80292	SlogP: -2.1814	Reactive groups: 0

Topological Properties
Globularity: 0.0857039	Sterimol/B1: 2.30536	Sterimol/B2: 2.57309	Sterimol/B3: 3.26284
Sterimol/B4: 5.79917	Sterimol/L: 10.4656

Surface and Volume Properties
Accessible surface: 352.584	Positive charged surface: 222.436	Negative charged surface: 130.147	Volume: 160.875
Hydrophobic surface: 109.374	Hydrophilic surface: 243.21

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.