MMsINC Database Search


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MMsINC code: MMs02857631

Type: Neutral
Formula: C₁₁H₁₃N₃O₂

SMILES:

O(C(=O)Cc1nc2n(c1)C=CC(=N2)C)CC

InChI:

InChI=1/C11H13N3O2/c1-3-16-10(15)6-9-7-14-5-4-8(2)12-11(14)13-9/h4-5,7H,3,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1717 kcal/mol

Physical Properties
Molecular Weight: 219.244 g/mol	logS: -2.29259	SlogP: 1.56537	Reactive groups: 1

Topological Properties
Globularity: 0.0303861	Sterimol/B1: 2.79051	Sterimol/B2: 3.55415	Sterimol/B3: 3.62143
Sterimol/B4: 4.83056	Sterimol/L: 15.3795

Surface and Volume Properties
Accessible surface: 461.173	Positive charged surface: 306.047	Negative charged surface: 155.126	Volume: 209.625
Hydrophobic surface: 329.411	Hydrophilic surface: 131.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.