MMsINC Database Search


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MMsINC code: MMs03406692

Type: Neutral
Formula: C₁₂H₁₅N₅O₃

SMILES:

O1CC(n2c3ncnc(N)c3nc2)CC1COC(=O)C

InChI:

InChI=1/C12H15N5O3/c1-7(18)19-4-9-2-8(3-20-9)17-6-16-10-11(13)14-5-15-12(10)17/h5-6,8-9H,2-4H2,1H3,(H2,13,14,15)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2462 kcal/mol

Physical Properties
Molecular Weight: 277.284 g/mol	logS: -2.30687	SlogP: 0.3971	Reactive groups: 0

Topological Properties
Globularity: 0.0531743	Sterimol/B1: 3.42888	Sterimol/B2: 3.45567	Sterimol/B3: 3.55911
Sterimol/B4: 4.94977	Sterimol/L: 16.0093

Surface and Volume Properties
Accessible surface: 499.908	Positive charged surface: 374.505	Negative charged surface: 125.402	Volume: 248.5
Hydrophobic surface: 286.834	Hydrophilic surface: 213.074

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.