MMsINC Database Search


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MMsINC code: MMs02379508

Type: Neutral
Formula: C₁₀H₁₃N₅O

SMILES:

O1CCCC1n1c2ncnc(NC)c2nc1

InChI:

InChI=1/C10H13N5O/c1-11-9-8-10(13-5-12-9)15(6-14-8)7-3-2-4-16-7/h5-7H,2-4H2,1H3,(H,11,12,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0626 kcal/mol

Physical Properties
Molecular Weight: 219.248 g/mol	logS: -2.04942	SlogP: 1.2725	Reactive groups: 0

Topological Properties
Globularity: 0.046697	Sterimol/B1: 2.91491	Sterimol/B2: 3.14844	Sterimol/B3: 3.42937
Sterimol/B4: 5.23321	Sterimol/L: 13.5862

Surface and Volume Properties
Accessible surface: 421.842	Positive charged surface: 357.57	Negative charged surface: 64.2721	Volume: 205.5
Hydrophobic surface: 300.235	Hydrophilic surface: 121.607

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.