MMsINC Database Search


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MMsINC code: MMs02817018

Type: Neutral
Formula: C₁₂H₁₇N₅O₂

SMILES:

OCC1CC(n2c3ncnc(N)c3nc2)CC1CO

InChI:

InChI=1/C12H17N5O2/c13-11-10-12(15-5-14-11)17(6-16-10)9-1-7(3-18)8(2-9)4-19/h5-9,18-19H,1-4H2,(H2,13,14,15)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8584 kcal/mol

Physical Properties
Molecular Weight: 263.301 g/mol	logS: -1.69805	SlogP: 0.0559	Reactive groups: 0

Topological Properties
Globularity: 0.113431	Sterimol/B1: 2.35702	Sterimol/B2: 3.62623	Sterimol/B3: 5.13679
Sterimol/B4: 5.76148	Sterimol/L: 13.8432

Surface and Volume Properties
Accessible surface: 483.463	Positive charged surface: 389.663	Negative charged surface: 93.8001	Volume: 241.875
Hydrophobic surface: 225.73	Hydrophilic surface: 257.733

Pharmacophoric Properties
Hydrogen bond donors: 3	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.