MMsINC Database Search


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MMsINC code: MMs02610696

Type: Neutral
Formula: C₁₄H₁₈N₄O₂

SMILES:

O(C(OC)CNc1nc(nc(c1)-c1ccncc1)C)C

InChI:

InChI=1/C14H18N4O2/c1-10-17-12(11-4-6-15-7-5-11)8-13(18-10)16-9-14(19-2)20-3/h4-8,14H,9H2,1-3H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0109 kcal/mol

Physical Properties
Molecular Weight: 274.324 g/mol	logS: -1.6908	SlogP: 1.87782	Reactive groups: 0

Topological Properties
Globularity: 0.0516934	Sterimol/B1: 2.10525	Sterimol/B2: 3.90478	Sterimol/B3: 4.03869
Sterimol/B4: 9.58655	Sterimol/L: 15.5023

Surface and Volume Properties
Accessible surface: 541.332	Positive charged surface: 423.643	Negative charged surface: 112.234	Volume: 268.5
Hydrophobic surface: 444.085	Hydrophilic surface: 97.247

Pharmacophoric Properties
Hydrogen bond donors: 1	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.