MMsINC Database Search


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MMsINC code: MMs03255144

Type: Neutral
Formula: C₁₁H₁₇N₅O₄

SMILES:

OC(C(O)Cn1cnc(-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,3-4,12H2,(H,13,14)/t6-,7+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0388 kcal/mol

Physical Properties
Molecular Weight: 283.288 g/mol	logS: -0.36377	SlogP: -1.8032	Reactive groups: 0

Topological Properties
Globularity: 0.0498271	Sterimol/B1: 2.49406	Sterimol/B2: 3.5622	Sterimol/B3: 4.01895
Sterimol/B4: 5.15992	Sterimol/L: 17.0642

Surface and Volume Properties
Accessible surface: 500.143	Positive charged surface: 374.052	Negative charged surface: 126.091	Volume: 250.25
Hydrophobic surface: 254.198	Hydrophilic surface: 245.945

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
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.