MMsINC Database Search


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MMsINC code: MMs02322068

Type: Neutral
Formula: C₁₁H₁₇N₅O₄

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)N(CCO)CCO)C

InChI:

InChI=1/C11H17N5O4/c1-14-8-7(9(19)15(2)11(14)20)12-10(13-8)16(3-5-17)4-6-18/h17-18H,3-6H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.43685 kcal/mol

Physical Properties
Molecular Weight: 283.288 g/mol	logS: -0.91839	SlogP: -1.1575	Reactive groups: 0

Topological Properties
Globularity: 0.0974878	Sterimol/B1: 1.99606	Sterimol/B2: 2.90733	Sterimol/B3: 4.73613
Sterimol/B4: 7.13778	Sterimol/L: 13.0104

Surface and Volume Properties
Accessible surface: 494.503	Positive charged surface: 412.616	Negative charged surface: 81.8866	Volume: 253.125
Hydrophobic surface: 282.229	Hydrophilic surface: 212.274

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.