MMsINC Database Search


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MMsINC code: MMs02813802

Type: Neutral
Formula: C₉H₁₃N₅O₃

SMILES:

O=C1N(C)C(=Nc2n(cnc12)COCCO)N

InChI:

InChI=1/C9H13N5O3/c1-13-8(16)6-7(12-9(13)10)14(4-11-6)5-17-3-2-15/h4,15H,2-3,5H2,1H3,(H2,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3148 kcal/mol

Physical Properties
Molecular Weight: 239.235 g/mol	logS: -0.64068	SlogP: -0.8523	Reactive groups: 0

Topological Properties
Globularity: 0.0193066	Sterimol/B1: 2.56614	Sterimol/B2: 2.75409	Sterimol/B3: 3.95378
Sterimol/B4: 4.54268	Sterimol/L: 14.5765

Surface and Volume Properties
Accessible surface: 456.143	Positive charged surface: 359.536	Negative charged surface: 96.6074	Volume: 210.375
Hydrophobic surface: 258.349	Hydrophilic surface: 197.794

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.