MMsINC Database Search


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MMsINC code: MMs01295883

Type: Neutral
Formula: C₁₂H₁₇N₅O₂

SMILES:

OC1CC(n2c3ncnc(N)c3nc2)CCC1CO

InChI:

InChI=1/C12H17N5O2/c13-11-10-12(15-5-14-11)17(6-16-10)8-2-1-7(4-18)9(19)3-8/h5-9,18-19H,1-4H2,(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)=93.8386 kcal/mol

Physical Properties
Molecular Weight: 263.301 g/mol	logS: -1.82349	SlogP: 0.1984	Reactive groups: 0

Topological Properties
Globularity: 0.148548	Sterimol/B1: 2.59186	Sterimol/B2: 3.64477	Sterimol/B3: 4.6385
Sterimol/B4: 5.6313	Sterimol/L: 13.0276

Surface and Volume Properties
Accessible surface: 462.178	Positive charged surface: 359.626	Negative charged surface: 102.552	Volume: 237.25
Hydrophobic surface: 210.732	Hydrophilic surface: 251.446

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.