MMsINC Database Search


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MMsINC code: MMs02255046

Type: Neutral
Formula: C₁₃H₁₉N₅O

SMILES:

OCC1CC(n2c3ncnc(N(C)C)c3nc2)CC1

InChI:

InChI=1/C13H19N5O/c1-17(2)12-11-13(15-7-14-12)18(8-16-11)10-4-3-9(5-10)6-19/h7-10,19H,3-6H2,1-2H3/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3976 kcal/mol

Physical Properties
Molecular Weight: 261.329 g/mol	logS: -2.23256	SlogP: 1.3213	Reactive groups: 0

Topological Properties
Globularity: 0.0654194	Sterimol/B1: 3.39026	Sterimol/B2: 3.43657	Sterimol/B3: 4.05962
Sterimol/B4: 4.70754	Sterimol/L: 16.0239

Surface and Volume Properties
Accessible surface: 494.341	Positive charged surface: 428.381	Negative charged surface: 65.96	Volume: 258.125
Hydrophobic surface: 373.303	Hydrophilic surface: 121.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.