MMsINC Database Search


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MMsINC code: MMs03850376

Type: Neutral
Formula: C₈H₁₃N₃O₃

SMILES:

OC(=O)C(N)CCC(=O)NCCC#N

InChI:

InChI=1/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.7491 kcal/mol

Physical Properties
Molecular Weight: 199.21 g/mol	logS: 0.20671	SlogP: -0.791616	Reactive groups: 0

Topological Properties
Globularity: 0.0452536	Sterimol/B1: 2.65301	Sterimol/B2: 3.02904	Sterimol/B3: 3.25292
Sterimol/B4: 3.75406	Sterimol/L: 15.1463

Surface and Volume Properties
Accessible surface: 427.926	Positive charged surface: 291.267	Negative charged surface: 136.659	Volume: 187
Hydrophobic surface: 154.097	Hydrophilic surface: 273.829

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.