MMsINC Database Search


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MMsINC code: MMs00710747

Type: Neutral
Formula: C₁₁H₁₅N₃O₂

SMILES:

O(C)c1cc2nc(n(c2cc1)C)NCCO

InChI:

InChI=1/C11H15N3O2/c1-14-10-4-3-8(16-2)7-9(10)13-11(14)12-5-6-15/h3-4,7,15H,5-6H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2588 kcal/mol

Physical Properties
Molecular Weight: 221.26 g/mol	logS: -1.94463	SlogP: 1.3453	Reactive groups: 0

Topological Properties
Globularity: 0.0201491	Sterimol/B1: 2.09804	Sterimol/B2: 2.43316	Sterimol/B3: 2.8896
Sterimol/B4: 6.55614	Sterimol/L: 15.4132

Surface and Volume Properties
Accessible surface: 454.801	Positive charged surface: 361.743	Negative charged surface: 93.0574	Volume: 217.25
Hydrophobic surface: 349.546	Hydrophilic surface: 105.255

Pharmacophoric Properties
Hydrogen bond donors: 2	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.