MMsINC Database Search


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MMsINC code: MMs02279635

Type: Neutral
Formula: C₉H₁₁N₅O₂

SMILES:

O=C1NC(=Nc2n(cnc12)COCC=C)N

InChI:

InChI=1/C9H11N5O2/c1-2-3-16-5-14-4-11-6-7(14)12-9(10)13-8(6)15/h2,4H,1,3,5H2,(H3,10,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8402 kcal/mol

Physical Properties
Molecular Weight: 221.22 g/mol	logS: -1.44544	SlogP: -0.0008	Reactive groups: 0

Topological Properties
Globularity: 0.0176223	Sterimol/B1: 2.11714	Sterimol/B2: 3.11586	Sterimol/B3: 3.98397
Sterimol/B4: 4.50234	Sterimol/L: 14.5002

Surface and Volume Properties
Accessible surface: 439.677	Positive charged surface: 297.264	Negative charged surface: 142.413	Volume: 198.375
Hydrophobic surface: 182.681	Hydrophilic surface: 256.996

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.