MMsINC Database Search


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MMsINC code: MMs03533537

Type: Ionized
Formula: C₉H₁₁N₅O₄

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)C)NCC(=O)[O-])C

InChI:

InChI=1/C9H11N5O4/c1-13-5-6(11-8(13)10-3-4(15)16)14(2)9(18)12-7(5)17/h3H2,1-2H3,(H3,10,11,12,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-50.1833 kcal/mol

Physical Properties
Molecular Weight: 253.218 g/mol	logS: -1.42442	SlogP: -2.3402	Reactive groups: 0

Topological Properties
Globularity: 0.0274889	Sterimol/B1: 1.969	Sterimol/B2: 2.43225	Sterimol/B3: 2.4733
Sterimol/B4: 7.29618	Sterimol/L: 13.3395

Surface and Volume Properties
Accessible surface: 431.125	Positive charged surface: 299.753	Negative charged surface: 131.372	Volume: 210.125
Hydrophobic surface: 160.96	Hydrophilic surface: 270.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 4
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

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Parent related molecule:

MMs03533536
PUBCHEM-ZINC06083324