MMsINC Database Search


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MMsINC code: MMs00841281

Type: Neutral
Formula: C₁₀H₁₃N₅O

SMILES:

OC1CCN(CC1)c1ncnc2[nH]cnc12

InChI:

InChI=1/C10H13N5O/c16-7-1-3-15(4-2-7)10-8-9(12-5-11-8)13-6-14-10/h5-7,16H,1-4H2,(H,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9767 kcal/mol

Physical Properties
Molecular Weight: 219.248 g/mol	logS: -2.06045	SlogP: 0.314	Reactive groups: 0

Topological Properties
Globularity: 0.0573424	Sterimol/B1: 2.49243	Sterimol/B2: 2.82184	Sterimol/B3: 3.40745
Sterimol/B4: 6.80716	Sterimol/L: 12.6071

Surface and Volume Properties
Accessible surface: 412.448	Positive charged surface: 347.806	Negative charged surface: 64.6425	Volume: 199.75
Hydrophobic surface: 248.401	Hydrophilic surface: 164.047

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.