MMsINC Database Search


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MMsINC code: MMs02233737

Type: Neutral
Formula: C₁₁H₁₈N₅O₄+

SMILES:

OC(C(O)C[n+]1c[nH]c(-c2[nH]ccn2)c1N)C(O)CO

InChI:

InChI=1/C11H17N5O4/c12-10-8(11-13-1-2-14-11)15-5-16(10)3-6(18)9(20)7(19)4-17/h1-2,5-7,9,17-20H,3-4H2,(H3,12,13,14)/p+1/t6-,7+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5302 kcal/mol

Physical Properties
Molecular Weight: 284.296 g/mol	logS: -0.33938	SlogP: -2.3841	Reactive groups: 0

Topological Properties
Globularity: 0.0528134	Sterimol/B1: 2.63399	Sterimol/B2: 3.62734	Sterimol/B3: 4.16212
Sterimol/B4: 5.02962	Sterimol/L: 16.9106

Surface and Volume Properties
Accessible surface: 505.93	Positive charged surface: 397.839	Negative charged surface: 108.091	Volume: 255.125
Hydrophobic surface: 199.841	Hydrophilic surface: 306.089

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 3
Chiral centers: 3

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

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Ions/Tautomers related molecules: no related molecules available.