MMsINC Database Search


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MMsINC code: MMs02503610

Type: Neutral
Formula: C₆H₁₄N₄O₃

SMILES:

O(N=C(N)N)CCCC(N)C(O)=O

InChI:

InChI=1/C6H14N4O3/c7-4(5(11)12)2-1-3-13-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.194676 kcal/mol

Physical Properties
Molecular Weight: 190.203 g/mol	logS: -0.1346	SlogP: -1.6165	Reactive groups: 0

Topological Properties
Globularity: 0.0433134	Sterimol/B1: 2.60486	Sterimol/B2: 3.07035	Sterimol/B3: 3.36029
Sterimol/B4: 3.36043	Sterimol/L: 14.3799

Surface and Volume Properties
Accessible surface: 417.346	Positive charged surface: 309.305	Negative charged surface: 108.04	Volume: 173
Hydrophobic surface: 113.844	Hydrophilic surface: 303.502

Pharmacophoric Properties
Hydrogen bond donors: 5	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.