MMsINC Database Search


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MMsINC code: MMs01903970

Type: Neutral
Formula: C₁₅H₁₅N₅O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N\NC(=O)c1[nH]nc(c1)C)CC

InChI:

InChI=1/C15H15N5O2/c1-3-20-12-7-5-4-6-10(12)13(15(20)22)18-19-14(21)11-8-9(2)16-17-11/h4-8H,3H2,1-2H3,(H,16,17)(H,19,21)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.053 kcal/mol

Physical Properties
Molecular Weight: 297.318 g/mol	logS: -3.31145	SlogP: 1.21872	Reactive groups: 0

Topological Properties
Globularity: 0.0162967	Sterimol/B1: 2.09571	Sterimol/B2: 3.44879	Sterimol/B3: 3.48499
Sterimol/B4: 6.55703	Sterimol/L: 17.1906

Surface and Volume Properties
Accessible surface: 536.689	Positive charged surface: 300.596	Negative charged surface: 236.093	Volume: 276.875
Hydrophobic surface: 350.072	Hydrophilic surface: 186.617

Pharmacophoric Properties
Hydrogen bond donors: 3	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.