MMsINC Database Search


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MMsINC code: MMs02257055

Type: Ionized
Formula: C₁₁H₁₈N₅O₃+

SMILES:

O(C(=O)c1n(cc(NC(=O)CNC(=[NH2+])N)c1)C)CC

InChI:

InChI=1/C11H17N5O3/c1-3-19-10(18)8-4-7(6-16(8)2)15-9(17)5-14-11(12)13/h4,6H,3,5H2,1-2H3,(H,15,17)(H4,12,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-55.0515 kcal/mol

Physical Properties
Molecular Weight: 268.297 g/mol	logS: -1.08221	SlogP: -1.8371	Reactive groups: 0

Topological Properties
Globularity: 0.00798885	Sterimol/B1: 2.39345	Sterimol/B2: 2.3967	Sterimol/B3: 3.51693
Sterimol/B4: 5.15569	Sterimol/L: 18.1331

Surface and Volume Properties
Accessible surface: 528.757	Positive charged surface: 397.775	Negative charged surface: 130.982	Volume: 255.5
Hydrophobic surface: 245.349	Hydrophilic surface: 283.408

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02257054
NCID-ZINC01604634