MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03826354

Type: Tautomer
Formula: C₁₁H₁₇N₅O₃

SMILES:

O=C1N(CCO)C(=NC1Cc1[nH]cnc1)C(N)CO

InChI:

InChI=1/C11H17N5O3/c12-8(5-18)10-15-9(3-7-4-13-6-14-7)11(19)16(10)1-2-17/h4,6,8-9,17-18H,1-3,5,12H2,(H,13,14)/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8861 kcal/mol

Physical Properties
Molecular Weight: 267.289 g/mol	logS: -0.16083	SlogP: -2.12663	Reactive groups: 0

Topological Properties
Globularity: 0.150421	Sterimol/B1: 3.29067	Sterimol/B2: 3.82582	Sterimol/B3: 4.03989
Sterimol/B4: 5.56354	Sterimol/L: 12.6708

Surface and Volume Properties
Accessible surface: 478.116	Positive charged surface: 382.083	Negative charged surface: 96.0331	Volume: 243.5
Hydrophobic surface: 248.46	Hydrophilic surface: 229.656

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

search links for this molecule:

Parent related molecule:

MMs03826353
PUBCHEM-ZINC06622439