MMsINC Database Search


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MMsINC code: MMs03406165

Type: Neutral
Formula: C₁₂H₁₅N₅O₂

SMILES:

OC1CC(n2c3ncnc(N)c3nc2)C(=C)C1CO

InChI:

InChI=1/C12H15N5O2/c1-6-7(3-18)9(19)2-8(6)17-5-16-10-11(13)14-4-15-12(10)17/h4-5,7-9,18-19H,1-3H2,(H2,13,14,15)/t7-,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5671 kcal/mol

Physical Properties
Molecular Weight: 261.285 g/mol	logS: -1.60592	SlogP: -0.0256	Reactive groups: 0

Topological Properties
Globularity: 0.220857	Sterimol/B1: 2.097	Sterimol/B2: 3.76204	Sterimol/B3: 4.53399
Sterimol/B4: 6.59289	Sterimol/L: 12.1372

Surface and Volume Properties
Accessible surface: 461.795	Positive charged surface: 342.833	Negative charged surface: 118.962	Volume: 237
Hydrophobic surface: 178.393	Hydrophilic surface: 283.402

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.