MMsINC Database Search


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MMsINC code: MMs03959512

Type: Neutral
Formula: C₁₃H₁₇N₅O₄

SMILES:

O=C1N(C=Nc2nc3n(c12)CCC3)CC(=O)NCC(O)CO

InChI:

InChI=1/C13H17N5O4/c19-6-8(20)4-14-10(21)5-17-7-15-12-11(13(17)22)18-3-1-2-9(18)16-12/h7-8,19-20H,1-6H2,(H,14,21)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6303 kcal/mol

Physical Properties
Molecular Weight: 307.31 g/mol	logS: -0.9291	SlogP: -1.31933	Reactive groups: 0

Topological Properties
Globularity: 0.0409107	Sterimol/B1: 2.24589	Sterimol/B2: 2.7844	Sterimol/B3: 3.90036
Sterimol/B4: 6.42476	Sterimol/L: 17.6995

Surface and Volume Properties
Accessible surface: 543.24	Positive charged surface: 408.307	Negative charged surface: 134.933	Volume: 270.125
Hydrophobic surface: 293.374	Hydrophilic surface: 249.866

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.